Pangu Molecule Optimizer: C12H24N2O4S2

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](CS)NCCN[C@@H](CS)C(=O)OCC

Optimized 10

CCOCCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC

C14H28N2O5S2

MolWeight

368.14

TPSA

85.89

logP

0.47

QED

0.19

SAscore

3.46

Similarity

0.8

CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)n1cccc1OCC

C16H27N3O4S2

MolWeight

389.14

TPSA

81.59

logP

0.62

QED

0.24

SAscore

3.87

Similarity

0.64

CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)N1CCOC(OCC)=C1CC

C18H33N3O5S2

MolWeight

435.19

TPSA

89.13

logP

1.23

QED

0.19

SAscore

4.08

Similarity

0.58

CCOC(=O)c1ccc([C@H](CS)NCCN[C@@H](CS)C(=O)OCC)c(CC)c1

C20H32N2O4S2

MolWeight

428.18

TPSA

76.66

logP

2.48

QED

0.22

SAscore

3.49

Similarity

0.56

CCOC(=O)[C@H](CS)NCCN[C@@H](CS)c1cc(OC)ccc1C1CC1

C19H30N2O3S2

MolWeight

398.17

TPSA

59.59

logP

2.92

QED

0.25

SAscore

3.52

Similarity

0.45

CCOC(=O)[C@H](CS)NCCN[C@@H]1N[C@H](CC)C(=O)[C@H]1C(CC)OCC

C18H35N3O4S

MolWeight

389.23

TPSA

88.69

logP

1.41

QED

0.21

SAscore

4.66

Similarity

0.44

C14H23NO2S2

MolWeight

301.12

TPSA

38.33

logP

3.7

QED

0.54

SAscore

3.35

Similarity

0.41

CCCCc1c(C(=O)OC)c(CC)nn1CCN[C@@H](CS)C(=O)OCC

C18H31N3O4S

MolWeight

385.2

TPSA

82.45

logP

2.66

QED

0.42

SAscore

3.27

Similarity

0.39

C12H19NO2S2

MolWeight

273.09

TPSA

38.33

logP

2.46

QED

0.59

SAscore

3.17

Similarity

0.36

C13H19NO2S

MolWeight

253.11

TPSA

38.33

logP

2.02

QED

0.41

SAscore

3.67

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	324.47	???
Molecular Refractivity (MR)	84.553	???
Volume	296	???
Density	1.096	???
pKa	8.786	???
Check Acid	base	???
nHA	8	???
nHD	4	???
nRot	11	???
nRing	0	???
MaxRing	0	???
nHet	8	???
fChar	0	???
nRig	2	???
Flexibility	5.5	???
Stereo Centers	2	???
TPSA	76.66	???
logS	-2.189	???
logP	-0.111	???
Medicinal Chemistry
QED	0.241	???
SAscore	3.385	???
SCscore	1.905	???
Fsp³	0.833	???
NPscore	-0.226	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.623	???
MDCK Permeability	-2.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	65.664%	???
VD	0.585	???
BBB Penetration	---	???
Fu	75.161%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.305	???
T_1/2	0.296	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	+	???
Skin Sensitization	++	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.694	???
IGC₅₀	1.909	???
LC₅₀FM	4.41	???
LC₅₀DM	7.138	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 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	---	???