Pangu Molecule Optimizer: C11H12N2O5S4

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.

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2O

Optimized 10

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H](O)CC2F

C13H15FN2O5S4

MolWeight

425.98

TPSA

117.77

logP

1.56

QED

0.77

SAscore

4.11

Similarity

0.78

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2C1CC1

C14H16N2O4S4

MolWeight

404.0

TPSA

97.54

logP

1.9

QED

0.84

SAscore

3.65

Similarity

0.75

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H](O)CS2

C12H14N2O5S5

MolWeight

425.95

TPSA

117.77

logP

1.23

QED

0.76

SAscore

3.92

Similarity

0.73

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H](O)CN2

C12H15N3O5S4

MolWeight

408.99

TPSA

129.8

logP

0.42

QED

0.67

SAscore

3.86

Similarity

0.73

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2CC1CC1

C15H18N2O4S4

MolWeight

418.01

TPSA

97.54

logP

2.04

QED

0.81

SAscore

3.74

Similarity

0.72

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H](O)CS2(=O)=O

C12H14N2O7S5

MolWeight

457.94

TPSA

151.91

logP

0.34

QED

0.65

SAscore

4.0

Similarity

0.69

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@H](O)c1sccc1-2

C15H14N2O5S5

MolWeight

461.95

TPSA

117.77

logP

2.54

QED

0.62

SAscore

3.91

Similarity

0.69

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2c1ccoc1

C15H14N2O5S4

MolWeight

429.98

TPSA

110.68

logP

2.04

QED

0.68

SAscore

3.78

Similarity

0.68

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2c1ccsc1

C15H14N2O4S5

MolWeight

445.96

TPSA

97.54

logP

2.8

QED

0.67

SAscore

3.72

Similarity

0.68

NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2c1ccc(F)s1

C15H13FN2O4S5

MolWeight

463.95

TPSA

97.54

logP

2.8

QED

0.64

SAscore

3.94

Similarity

0.67

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	380.49	???
Molecular Refractivity (MR)	82.567	???
Volume	278	???
Density	1.369	???
pKa	8.927	???
Check Acid	base	???
nHA	7	???
nHD	2	???
nRot	3	???
nRing	3	???
MaxRing	9	???
nHet	11	???
fChar	0	???
nRig	19	???
Flexibility	0.158	???
Stereo Centers	1	???
TPSA	117.77	???
logS	-2.334	???
logP	0.695	???
Medicinal Chemistry
QED	0.812	???
SAscore	3.645	???
SCscore	4.421	???
Fsp³	0.273	???
NPscore	-1.331	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.867	???
MDCK Permeability	1.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	77.139%	???
VD	0.624	???
BBB Penetration	---	???
Fu	29.581%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.667	???
T_1/2	0.222	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.321	???
IGC₅₀	0.484	???
LC₅₀FM	5.298	???
LC₅₀DM	7.868	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???