Pangu Molecule Optimizer: C20H20N2O9S

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.

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1

Optimized 10

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)C(C)C)c2)cc1

C23H26N2O8S

MolWeight

490.14

TPSA

166.94

logP

1.6

QED

0.35

SAscore

2.87

Similarity

0.84

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)o2)cc1

C17H18N2O8S

MolWeight

410.08

TPSA

163.01

logP

0.17

QED

0.47

SAscore

3.03

Similarity

0.69

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN(C)C(=O)c2ccc(O)c(C(=O)O)c2)cc1

C22H22N2O8

MolWeight

442.14

TPSA

161.31

logP

1.15

QED

0.45

SAscore

2.69

Similarity

0.69

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(Cn2cc(O)c(C(=O)O)c2C)cc1

C19H20N2O7

MolWeight

388.13

TPSA

145.93

logP

0.7

QED

0.53

SAscore

2.92

Similarity

0.58

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(-c2ccc(O)c(Cl)c2)cc1

C18H16ClNO5

MolWeight

361.07

TPSA

103.7

logP

2.21

QED

0.73

SAscore

2.46

Similarity

0.56

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CSc2ccc(O)c(C(C)(C)C)c2)cc1

C23H27NO5S

MolWeight

429.16

TPSA

103.7

logP

3.65

QED

0.54

SAscore

2.79

Similarity

0.55

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(C[S@](=O)c2ccc(F)c(C)c2)cc1

C20H20FNO5S

MolWeight

405.1

TPSA

100.54

logP

1.84

QED

0.7

SAscore

3.13

Similarity

0.53

C=C(O)C(O)(c1ccccc1)[C@@H](C)C(=O)NCc1ccc(C(=O)N[C@@H](CC(=O)O)C(C)=O)cc1

C25H28N2O7

MolWeight

468.19

TPSA

153.03

logP

1.84

QED

0.32

SAscore

3.53

Similarity

0.52

CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CN=C(O)c2ccc(Cl)c(F)c2[NH])cc1

C20H18ClFN3O5

MolWeight

434.09

TPSA

139.86

logP

2.75

QED

0.43

SAscore

3.3

Similarity

0.52

CC(=O)[C@H](CC(=O)O)NC(=O)C1=CC=C(CNS(=O)(=O)c2ccc(F)c(C)c2)C1

C19H21FN2O6S

MolWeight

424.11

TPSA

129.64

logP

1.1

QED

0.55

SAscore

3.34

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	464.45	???
Molecular Refractivity (MR)	109.722	???
Volume	384	???
Density	1.21	???
pKa	4.817	???
Check Acid	acid	???
nHA	7	???
nHD	5	???
nRot	10	???
nRing	2	???
MaxRing	6	???
nHet	12	???
fChar	0	???
nRig	18	???
Flexibility	0.556	???
Stereo Centers	1	???
TPSA	187.17	???
logS	-3.203	???
logP	0.731	???
Medicinal Chemistry
QED	0.338	???
SAscore	2.69	???
SCscore	4.005	???
Fsp³	0.2	???
NPscore	-0.779	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	-0.304	???
MDCK Permeability	-1.9e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	--	???
F_30%	--	???
Distribution
PPB	72.608%	???
VD	0.109	???
BBB Penetration	---	???
Fu	32.458%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	0.671	???
T_1/2	0.255	???
Toxicity
hERG Blockers	--	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.094	???
IGC₅₀	2.201	???
LC₅₀FM	5.095	???
LC₅₀DM	5.542	???
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	0 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	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	--	???