Pangu Molecule Optimizer: C27H35N3O6S

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.

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1

Optimized 10

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC)c1ccccc1

C26H35N3O4S

MolWeight

485.23

TPSA

110.52

logP

3.12

QED

0.35

SAscore

3.24

Similarity

0.82

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)c1ccccc1

C22H28N2O3S

MolWeight

400.18

TPSA

81.42

logP

2.95

QED

0.56

SAscore

2.89

Similarity

0.69

CCOC(=O)[C@@H](NC(=O)[C@@H](N)CCSCc1ccccc1)c1ccccc1

C21H26N2O3S

MolWeight

386.17

TPSA

81.42

logP

3.04

QED

0.48

SAscore

2.8

Similarity

0.65

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)n1cccc1

C21H27N3O4S

MolWeight

417.17

TPSA

103.42

logP

2.0

QED

0.54

SAscore

3.3

Similarity

0.6

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CC1

C19H27N3O4S

MolWeight

393.17

TPSA

101.5

logP

0.51

QED

0.43

SAscore

2.96

Similarity

0.56

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSc1ccccc1F)c1ccccc1

C21H25FN2O3S

MolWeight

404.16

TPSA

81.42

logP

3.2

QED

0.47

SAscore

2.97

Similarity

0.53

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C1=CC=CC1

C21H28N2O3S

MolWeight

388.18

TPSA

81.42

logP

2.82

QED

0.57

SAscore

3.44

Similarity

0.52

$C=C(c1ccccc1)[C@H](C/C=C\c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC$

C25H30N2O3

MolWeight

406.23

TPSA

81.42

logP

3.84

QED

0.55

SAscore

3.2

Similarity

0.51

CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C1CC1

C19H28N2O3S

MolWeight

364.18

TPSA

81.42

logP

2.19

QED

0.59

SAscore

3.12

Similarity

0.5

CCOC(=O)[C@@H](NC(=O)[C@@H](CSCc1ccccc1)NC(C)=O)C1CCCC1

C21H30N2O4S

MolWeight

406.19

TPSA

84.5

logP

2.69

QED

0.58

SAscore

3.04

Similarity

0.44

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	529.66	???
Molecular Refractivity (MR)	142.336	???
Volume	490	???
Density	1.081	???
pKa	4.92	???
Check Acid	base	???
nHA	8	???
nHD	3	???
nRot	15	???
nRing	2	???
MaxRing	6	???
nHet	10	???
fChar	0	???
nRig	16	???
Flexibility	0.938	???
Stereo Centers	3	???
TPSA	136.82	???
logS	-3.776	???
logP	2.496	???
Medicinal Chemistry
QED	0.299	???
SAscore	3.365	???
SCscore	3.187	???
Fsp³	0.407	???
NPscore	-0.303	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.054	???
MDCK Permeability	-3.6e-05	???
Pgp-inhibitor	-	???
Pgp-substrate	+++	???
HIA	++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	80.094%	???
VD	0.489	???
BBB Penetration	---	???
Fu	24.339%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	-	???
Excretion
CL	1.317	???
T_1/2	0.863	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.595	???
IGC₅₀	1.98	???
LC₅₀FM	5.533	???
LC₅₀DM	6.101	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	--	???