Pangu Molecule Optimizer: C8H13NO4S

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=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1

Optimized 10

CCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2SC(C)=N[C@H]12

C11H19NO5S

MolWeight

277.1

TPSA

91.51

logP

-0.13

QED

0.64

SAscore

4.52

Similarity

0.71

CC1=N[C@@H]2[C@H](Oc3ccsc3)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1

C13H17NO5S2

MolWeight

331.05

TPSA

91.51

logP

0.91

QED

0.75

SAscore

4.66

Similarity

0.59

CC1=N[C@@H]2[C@@H]3SC[C@@H](CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2S1

C13H21NO6S2

MolWeight

351.08

TPSA

111.74

logP

-0.23

QED

0.49

SAscore

5.16

Similarity

0.57

CC1=N[C@@H]2[C@H](Oc3ccc(C)s3)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1

C14H19NO5S2

MolWeight

345.07

TPSA

91.51

logP

1.16

QED

0.75

SAscore

4.7

Similarity

0.57

CC1=N[C@@H]2[C@H](O[C@@H](C)S1)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S

C11H19NO5S2

MolWeight

309.07

TPSA

91.51

logP

-0.34

QED

0.49

SAscore

5.17

Similarity

0.56

CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2c2ccccc2)S1

C14H17NO3S

MolWeight

279.09

TPSA

62.05

logP

1.61

QED

0.86

SAscore

4.11

Similarity

0.53

CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2Oc2ccc(Cl)c(Cl)c2)S1

C15H17Cl2NO5S

MolWeight

393.02

TPSA

91.51

logP

2.45

QED

0.72

SAscore

4.25

Similarity

0.53

CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2Oc2ccc(C)s2)S1

C13H17NO4S2

MolWeight

315.06

TPSA

71.28

logP

1.64

QED

0.88

SAscore

4.64

Similarity

0.52

CC1=N[C@H]2[C@@H](S)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2SC(C)=N1

C11H18N2O4S2

MolWeight

306.07

TPSA

94.64

logP

0.18

QED

0.5

SAscore

5.11

Similarity

0.51

CC1=CC(C)=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S

C12H19NO5S

MolWeight

289.1

TPSA

91.51

logP

-0.44

QED

0.49

SAscore

4.96

Similarity

0.44

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	219.26	???
Molecular Refractivity (MR)	52.248	???
Volume	183	???
Density	1.198	???
pKa	8.604	???
Check Acid	base	???
nHA	6	???
nHD	3	???
nRot	1	???
nRing	2	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	10	???
Flexibility	0.1	???
Stereo Centers	5	???
TPSA	82.28	???
logS	-0.301	???
logP	-1.041	???
Medicinal Chemistry
QED	0.525	???
SAscore	4.397	???
SCscore	2.305	???
Fsp³	0.875	???
NPscore	1.049	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
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	0.049	???
MDCK Permeability	-4.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	26.836%	???
VD	1.485	???
BBB Penetration	--	???
Fu	59.165%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.162	???
T_1/2	0.084	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	0.034	???
IGC₅₀	-0.575	???
LC₅₀FM	3.239	???
LC₅₀DM	9.91	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???