Pangu Molecule Optimizer: C21H25N3O6S

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.

N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCC(=O)O)C(=O)O

Optimized 10

N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCC(=O)O)C1CC1

C23H29N3O4S

MolWeight

443.19

TPSA

121.52

logP

2.29

QED

0.4

SAscore

3.23

Similarity

0.78

N[C@@H](CCC(=O)N[C@@H](CSC1C=CC=C1)C(=O)NCc1cccc2ccccc12)C(=O)O

C24H27N3O4S

MolWeight

453.17

TPSA

121.52

logP

1.83

QED

0.41

SAscore

3.47

Similarity

0.64

N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)c1ccco1)C(=O)O

C22H24N2O4S

MolWeight

412.15

TPSA

105.56

logP

2.82

QED

0.47

SAscore

3.17

Similarity

0.61

N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)[C@H]1CCCO1)C(=O)O

C22H28N2O4S

MolWeight

416.18

TPSA

101.65

logP

2.49

QED

0.55

SAscore

3.48

Similarity

0.61

N[CH]CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCc1ccccc1

C25H28N3O2S

MolWeight

434.19

TPSA

84.22

logP

3.54

QED

0.43

SAscore

2.89

Similarity

0.54

N[C@@H](CCC(=O)N[C@@H](CSC1C=CC=C1)C(=O)NCC(=O)O)C(=O)O

C15H21N3O6S

MolWeight

371.12

TPSA

158.82

logP

-1.83

QED

0.31

SAscore

3.65

Similarity

0.54

COC(=O)[C@H](CSCc1cccc2ccccc12)NC(=O)CC[C@H]1CCN1

C21H26N2O3S

MolWeight

386.17

TPSA

67.43

logP

3.13

QED

0.65

SAscore

3.09

Similarity

0.51

N[C@@H](CCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCC(=O)O)c1ccccc1

C22H27N3O4

MolWeight

397.2

TPSA

121.52

logP

1.11

QED

0.46

SAscore

2.77

Similarity

0.5

C[C@@H](CSCc1ccccc1)NC(=O)CC[C@H](N)C(=O)O

C15H22N2O3S

MolWeight

310.14

TPSA

92.42

logP

0.9

QED

0.64

SAscore

2.86

Similarity

0.47

C[C@H](CSCc1cccc2ccccc12)NC(=O)CC[C@H](N)Oc1ccccc1

C24H28N2O2S

MolWeight

408.19

TPSA

64.35

logP

5.03

QED

0.48

SAscore

3.09

Similarity

0.47

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	447.51	???
Molecular Refractivity (MR)	117.531	???
Volume	393	???
Density	1.139	???
pKa	5.088	???
Check Acid	acid	???
nHA	6	???
nHD	5	???
nRot	12	???
nRing	2	???
MaxRing	10	???
nHet	10	???
fChar	0	???
nRig	15	???
Flexibility	0.8	???
Stereo Centers	2	???
TPSA	158.82	???
logS	-3.563	???
logP	0.951	???
Medicinal Chemistry
QED	0.322	???
SAscore	3.081	???
SCscore	3.495	???
Fsp³	0.333	???
NPscore	-0.083	???
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	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.292	???
MDCK Permeability	1.4e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	70.330%	???
VD	0.4	???
BBB Penetration	---	???
Fu	36.638%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	--	???
Excretion
CL	0.533	???
T_1/2	0.298	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.041	???
IGC₅₀	1.951	???
LC₅₀FM	5.016	???
LC₅₀DM	6.062	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???