Pangu Molecule Optimizer: C20H31N3O6S2

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.

CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O

Optimized 10

CC(C)[C@@H]1C[C@@H](C)NC(=O)C[C@H]2/C=C/CCSSC[C@H](CC(=O)O2)C(=O)N1

C19H30N2O4S2

MolWeight

414.16

TPSA

84.5

logP

2.07

QED

0.39

SAscore

5.82

Similarity

0.6

CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@H](C)C(=O)N[C@H]2CC(=O)C[C@@H]1O

C19H30N2O4S2

MolWeight

414.16

TPSA

95.5

logP

2.13

QED

0.45

SAscore

5.39

Similarity

0.59

CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@H](C)C(=O)N[C@H]2CC(=O)O[C@@H]1O

C18H28N2O5S2

MolWeight

416.14

TPSA

104.73

logP

1.34

QED

0.34

SAscore

5.47

Similarity

0.57

CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](C)CC(=O)N[C@@H]2CC(=O)O1

C18H28N2O4S2

MolWeight

400.15

TPSA

84.5

logP

2.49

QED

0.4

SAscore

5.36

Similarity

0.54

C18H28N2O4S2

MolWeight

400.15

TPSA

84.5

logP

2.4

QED

0.4

SAscore

5.36

Similarity

0.54

CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@@H](O)[C@H](C)NC(=O)CC(=O)O[C@H]2CC1=O

C20H30N2O6S2

MolWeight

458.15

TPSA

121.8

logP

1.0

QED

0.23

SAscore

5.44

Similarity

0.53

CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@@H](O)[C@H](C)NC(=O)C[C@H]2CC1=O

C19H30N2O4S2

MolWeight

414.16

TPSA

95.5

logP

1.45

QED

0.45

SAscore

5.35

Similarity

0.51

CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@@H]2NC(=O)C[C@H](C)C(=O)NC1=O

C18H27N3O4S2

MolWeight

413.14

TPSA

104.37

logP

1.25

QED

0.34

SAscore

5.04

Similarity

0.51

CC(C)[C@@H]1NC(=O)C[C@H]2NC(=O)[C@@H](C)/C=C/CCSSC[C@H]2C(=O)N1

C17H27N3O3S2

MolWeight

385.15

TPSA

87.3

logP

1.58

QED

0.47

SAscore

5.42

Similarity

0.51

CC(C)[C@@H]1CC(=O)[C@@H]2NC(=O)C[C@@H](C)/C=C/CCSSC[C@H]2C(=O)N1

C18H28N2O3S2

MolWeight

384.15

TPSA

75.27

logP

2.35

QED

0.54

SAscore

5.2

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	473.62	???
Molecular Refractivity (MR)	120.098	???
Volume	417	???
Density	1.136	???
pKa	6.12	???
Check Acid	base	???
nHA	8	???
nHD	4	???
nRot	1	???
nRing	2	???
MaxRing	16	???
nHet	11	???
fChar	0	???
nRig	27	???
Flexibility	0.037	???
Stereo Centers	5	???
TPSA	133.83	???
logS	-3.953	???
logP	0.525	???
Medicinal Chemistry
QED	0.246	???
SAscore	5.844	???
SCscore	4.979	???
Fsp³	0.7	???
NPscore	2.495	???
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	0.271	???
MDCK Permeability	-5.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	23.972%	???
VD	0.793	???
BBB Penetration	---	???
Fu	21.945%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+	???
Excretion
CL	0.996	???
T_1/2	0.453	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	---	???
AMES Toxicity	+	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.641	???
IGC₅₀	1.543	???
LC₅₀FM	6.07	???
LC₅₀DM	6.214	???
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	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???