Pangu Molecule Optimizer: C13H19N7O8S

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O

Optimized 10

C[C@H]1[C@@H](COS(=O)(=O)NC(=O)CO)O[C@H]1n1cnc2c(N)ncnc21

C12H16N6O6S

MolWeight

372.09

TPSA

171.55

logP

-0.8

QED

0.53

SAscore

3.99

Similarity

0.64

C[C@H]1C(=CC=CS)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COS(=O)(=O)NC(=O)[C@@H](N)CO

C17H23N7O6S2

MolWeight

485.12

TPSA

197.57

logP

0.16

QED

0.29

SAscore

4.85

Similarity

0.64

C[C@H]1[C@H](COS(=O)(=O)NC(=O)[C@@H](N)c2ccccc2O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O

C19H23N7O7S

MolWeight

493.14

TPSA

217.8

logP

-0.07

QED

0.27

SAscore

4.29

Similarity

0.62

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)N2CCCC2)[C@@H]1O

C13H18N6O5S

MolWeight

370.11

TPSA

145.69

logP

0.05

QED

0.68

SAscore

3.82

Similarity

0.53

CC1(C)C[C@@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)O[CH]n2c1nc1c(N)ncnc12

C15H22N7O6S

MolWeight

428.14

TPSA

197.57

logP

-0.86

QED

0.4

SAscore

4.5

Similarity

0.5

Nc1ncnc2c1ncn2[C@H]1[CH][C@@H](COS(=O)(=O)N=C(O)CO)O1

C11H13N6O6S

MolWeight

357.06

TPSA

175.04

logP

-1.39

QED

0.42

SAscore

4.45

Similarity

0.46

Nc1ncnc2c1ncn2[C@@H](COS(=O)(=O)NC(=O)CO)C1CC1

C12H16N6O5S

MolWeight

356.09

TPSA

162.32

logP

-0.67

QED

0.55

SAscore

3.69

Similarity

0.45

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OS(=O)(=O)NC(=O)CCO)C1

C13H18N6O5S

MolWeight

370.11

TPSA

162.32

logP

0.07

QED

0.59

SAscore

3.72

Similarity

0.45

C[C@@H](C#N)C(=O)NS(=O)(=O)OC[C@@H]1CSc2ccccc2[C@H](n2cnc3c(N)ncnc32)O1

C19H19N7O5S2

MolWeight

489.09

TPSA

175.11

logP

1.88

QED

0.5

SAscore

4.32

Similarity

0.43

C[C@H](NC(=O)[C@@H](O)Cn1cnc2c(N)ncnc21)C(=O)O

C11H14N6O4

MolWeight

294.11

TPSA

156.25

logP

-1.11

QED

0.51

SAscore

3.35

Similarity

0.35

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	433.4	???
Molecular Refractivity (MR)	93.735	???
Volume	339	???
Density	1.278	???
pKa	4.608	???
Check Acid	base	???
nHA	14	???
nHD	6	???
nRot	7	???
nRing	3	???
MaxRing	9	???
nHet	16	???
fChar	0	???
nRig	18	???
Flexibility	0.389	???
Stereo Centers	5	???
TPSA	238.03	???
logS	-1.991	???
logP	-4.275	???
Medicinal Chemistry
QED	0.243	???
SAscore	4.153	???
SCscore	3.976	???
Fsp³	0.538	???
NPscore	0.81	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	-0.283	???
MDCK Permeability	-5.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	30.828%	???
VD	0.865	???
BBB Penetration	-	???
Fu	30.021%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	0.417	???
T_1/2	0.177	???
Toxicity
hERG Blockers	---	???
H-HT	--	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.213	???
IGC₅₀	1.952	???
LC₅₀FM	3.566	???
LC₅₀DM	6.135	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	---	???
NR-Aromatase	---	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	---	???
SR-ATAD5	---	???
SR-HSE	---	???
SR-MMP	---	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???