Pangu Molecule Optimizer: C14H16N2O4S2

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.

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SC1

Optimized 10

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SCC1

C15H18N2O4S2

MolWeight

354.07

TPSA

95.5

logP

0.97

QED

0.67

SAscore

4.11

Similarity

0.84

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NCc2cccs2)SC1

C13H16N2O3S2

MolWeight

312.06

TPSA

78.43

logP

1.36

QED

0.69

SAscore

4.13

Similarity

0.75

CC1=C(C(=O)O)[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SC1

C14H15NO4S2

MolWeight

325.04

TPSA

83.47

logP

1.01

QED

0.77

SAscore

3.96

Similarity

0.72

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SC1=O

C14H14N2O5S2

MolWeight

354.03

TPSA

112.57

logP

0.35

QED

0.64

SAscore

4.11

Similarity

0.72

CC1=C(C(=O)O)N[C@@H]([C@@H](CC(=O)O)NC(=O)Cc2cccs2)SC1

C15H18N2O5S2

MolWeight

370.07

TPSA

115.73

logP

0.93

QED

0.57

SAscore

3.85

Similarity

0.72

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SC1C1CC1

C17H20N2O4S2

MolWeight

380.09

TPSA

95.5

logP

1.72

QED

0.62

SAscore

4.35

Similarity

0.69

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2ccc(Br)cc2)SC1

C16H17BrN2O4S

MolWeight

412.01

TPSA

95.5

logP

1.81

QED

0.61

SAscore

3.79

Similarity

0.65

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2ccc(-c3cccs3)cc2C=O)SC1

C21H20N2O5S2

MolWeight

444.08

TPSA

112.57

logP

2.39

QED

0.54

SAscore

4.08

Similarity

0.63

CC1=C(C(=O)O)NN=C([C@@H](C=O)NC(=O)Cc2cccs2)SC1

C14H15N3O4S2

MolWeight

353.05

TPSA

107.86

logP

0.64

QED

0.66

SAscore

3.97

Similarity

0.62

CC1=C(C(=O)O)N[C@@H]([C@@H](C=O)NC(=O)Cc2ccc(C3CC3)cc2)SC1

C19H22N2O4S

MolWeight

374.13

TPSA

95.5

logP

1.8

QED

0.63

SAscore

3.77

Similarity

0.6

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	340.43	???
Molecular Refractivity (MR)	85.735	???
Volume	285	???
Density	1.194	???
pKa	6.737	???
Check Acid	acid	???
nHA	6	???
nHD	3	???
nRot	6	???
nRing	2	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	14	???
Flexibility	0.429	???
Stereo Centers	2	???
TPSA	95.5	???
logS	-1.417	???
logP	0.995	???
Medicinal Chemistry
QED	0.669	???
SAscore	4.021	???
SCscore	3.729	???
Fsp³	0.357	???
NPscore	-0.797	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	4 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.656	???
MDCK Permeability	1.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	50.763%	???
VD	0.238	???
BBB Penetration	---	???
Fu	43.614%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.557	???
T_1/2	0.685	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.278	???
IGC₅₀	0.966	???
LC₅₀FM	5.116	???
LC₅₀DM	8.055	???
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	4 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???