Pangu Molecule Optimizer: C18H27N3O2S

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.

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)Nc1ccncc1

Optimized 10

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)NC(=O)c1ccncc1

C19H27N3O3S

MolWeight

377.18

TPSA

88.16

logP

2.47

QED

0.76

SAscore

2.76

Similarity

0.76

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)Nc1ccnc(O)c1

C18H27N3O3S

MolWeight

365.18

TPSA

91.32

logP

2.64

QED

0.69

SAscore

2.97

Similarity

0.75

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)NC(=O)Cc1ccncc1

C20H29N3O3S

MolWeight

391.19

TPSA

88.16

logP

2.36

QED

0.71

SAscore

2.82

Similarity

0.73

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)Nc1ccnc(-n2ccnc2)c1

C21H29N5O2S

MolWeight

415.2

TPSA

88.91

logP

3.1

QED

0.69

SAscore

3.0

Similarity

0.7

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)Nc1ccnc(C2CC2)c1

C21H31N3O2S

MolWeight

389.21

TPSA

71.09

logP

3.9

QED

0.71

SAscore

2.91

Similarity

0.69

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)Nc1cc(O)ccn1

C18H27N3O3S

MolWeight

365.18

TPSA

91.32

logP

2.55

QED

0.69

SAscore

2.91

Similarity

0.68

CSCC[C@H](NC(=O)[C@H]1CC[C@H](C)CC1)C(=O)N1C[C@@H](C(=O)Nc2ccncc2)C[C@H]1O

C23H34N4O4S

MolWeight

462.23

TPSA

111.63

logP

2.14

QED

0.55

SAscore

3.6

Similarity

0.68

CSCC[C@H](NC(=O)[C@H]1CC[C@H](C)CC1)C(=O)Nc1cccc(Cl)c1-c1ccncc1

C24H30ClN3O2S

MolWeight

459.17

TPSA

71.09

logP

5.02

QED

0.55

SAscore

2.87

Similarity

0.68

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)NC1=CC=NC1

C17H27N3O2S

MolWeight

337.18

TPSA

70.56

logP

2.26

QED

0.75

SAscore

3.37

Similarity

0.66

CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)Nc1ccnc(-c2ccccc2)c1

C24H31N3O2S

MolWeight

425.21

TPSA

71.09

logP

4.71

QED

0.64

SAscore

2.69

Similarity

0.66

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	349.5	???
Molecular Refractivity (MR)	98.918	???
Volume	333	???
Density	1.05	???
pKa	6.609	???
Check Acid	base	???
nHA	4	???
nHD	2	???
nRot	7	???
nRing	2	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	14	???
Flexibility	0.5	???
Stereo Centers	1	???
TPSA	71.09	???
logS	-3.669	???
logP	3.084	???
Medicinal Chemistry
QED	0.793	???
SAscore	2.646	???
SCscore	3.73	???
Fsp³	0.611	???
NPscore	-1.392	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.103	???
MDCK Permeability	-8.8e-06	???
Pgp-inhibitor	--	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	79.060%	???
VD	0.785	???
BBB Penetration	--	???
Fu	12.983%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	--	???
Excretion
CL	0.594	???
T_1/2	0.192	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.76	???
IGC₅₀	0.87	???
LC₅₀FM	4.771	???
LC₅₀DM	8.321	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???