Pangu Molecule Optimizer: C14H10Cl2N2O3S4

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.

O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1cccs1

Optimized 10

O=C1S[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1NS(=O)(=O)c1cccs1

C14H10Cl2N2O4S3

MolWeight

435.92

TPSA

83.55

logP

3.34

QED

0.77

SAscore

3.27

Similarity

0.84

O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1ccco1

C14H10Cl2N2O4S3

MolWeight

435.92

TPSA

79.62

logP

3.3

QED

0.72

SAscore

3.49

Similarity

0.75

O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1ccc[nH]1

C14H11Cl2N3O3S3

MolWeight

434.93

TPSA

82.27

logP

3.24

QED

0.7

SAscore

3.65

Similarity

0.75

O=C(NN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)SC1=S)c1cccs1

C15H10Cl2N2O2S3

MolWeight

415.93

TPSA

49.41

logP

4.01

QED

0.76

SAscore

3.16

Similarity

0.7

CS(=O)(=O)NN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)SC1=S

C11H10Cl2N2O3S3

MolWeight

383.92

TPSA

66.48

logP

2.39

QED

0.81

SAscore

3.34

Similarity

0.69

O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)NN1NS(=O)(=O)c1cccs1

C13H11Cl2N3O3S2

MolWeight

390.96

TPSA

78.51

logP

2.3

QED

0.82

SAscore

3.37

Similarity

0.68

$O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1/N=C\c1cccs1$

C15H10Cl2N2OS3

MolWeight

399.93

TPSA

32.67

logP

4.9

QED

0.54

SAscore

3.29

Similarity

0.61

O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1Nn1cccn1

C13H10Cl2N4OS2

MolWeight

371.97

TPSA

50.16

logP

3.33

QED

0.84

SAscore

3.65

Similarity

0.58

O=C1S[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1NS(=O)(=O)c1ccc(Br)cc1O

C16H11BrCl2N2O5S2

MolWeight

523.87

TPSA

103.78

logP

4.14

QED

0.61

SAscore

3.34

Similarity

0.56

O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1NC1CC1=S

C13H10Cl2N2OS3

MolWeight

375.93

TPSA

32.34

logP

3.32

QED

0.81

SAscore

3.95

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	453.42	???
Molecular Refractivity (MR)	105.629	???
Volume	324	???
Density	1.399	???
pKa	6.064	???
Check Acid	base	???
nHA	6	???
nHD	1	???
nRot	5	???
nRing	3	???
MaxRing	6	???
nHet	11	???
fChar	0	???
nRig	20	???
Flexibility	0.25	???
Stereo Centers	1	???
TPSA	66.48	???
logS	-4.962	???
logP	3.72	???
Medicinal Chemistry
QED	0.7	???
SAscore	3.33	???
SCscore	3.383	???
Fsp³	0.143	???
NPscore	-1.622	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	7 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.1	???
MDCK Permeability	-7.6e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	98.414%	???
VD	0.595	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	-	???
Excretion
CL	1.102	???
T_1/2	0.714	???
Toxicity
hERG Blockers	-	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	1.742	???
IGC₅₀	1.925	???
LC₅₀FM	6.404	???
LC₅₀DM	7.487	???
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	2 alert(s)	???
Skin Sensitization Rule	6 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	3 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???