Pangu Molecule Optimizer: C14H28O5S

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.

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Optimized 10

CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

C13H26O5S

MolWeight

294.15

TPSA

90.15

logP

1.7

QED

0.49

SAscore

3.69

Similarity

0.95

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C1CC1

C17H32O4S

MolWeight

332.2

TPSA

69.92

logP

3.5

QED

0.54

SAscore

3.91

Similarity

0.73

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1cccs1

C18H30O4S2

MolWeight

374.16

TPSA

69.92

logP

3.93

QED

0.55

SAscore

3.92

Similarity

0.66

CCCCCCCCS[C@H]1[CH][C@@H](O)[C@H](O)[C@@H](CO)O1

C14H27O4S

MolWeight

291.16

TPSA

69.92

logP

2.1

QED

0.56

SAscore

4.12

Similarity

0.66

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1CCCCO1

C18H35NO5S

MolWeight

377.22

TPSA

82.39

logP

2.36

QED

0.5

SAscore

4.22

Similarity

0.64

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[SH]1C=CC=CC1

C19H34O4S2

MolWeight

390.19

TPSA

69.92

logP

3.24

QED

0.34

SAscore

5.06

Similarity

0.64

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccccc1F

C20H31FO4S

MolWeight

386.19

TPSA

69.92

logP

4.29

QED

0.54

SAscore

3.78

Similarity

0.62

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(O)cc1

C20H32O6S

MolWeight

400.19

TPSA

99.38

logP

3.64

QED

0.42

SAscore

3.75

Similarity

0.62

CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Cc1ccccc1

C21H34O4S

MolWeight

382.22

TPSA

69.92

logP

3.95

QED

0.51

SAscore

3.69

Similarity

0.61

CCCCCCCCS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

C13H27NO6S

MolWeight

325.16

TPSA

116.09

logP

0.81

QED

0.41

SAscore

3.65

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	308.44	???
Molecular Refractivity (MR)	79.601	???
Volume	294	???
Density	1.049	???
pKa	7.657	???
Check Acid	base	???
nHA	6	???
nHD	4	???
nRot	9	???
nRing	1	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	6	???
Flexibility	1.5	???
Stereo Centers	5	???
TPSA	90.15	???
logS	-1.536	???
logP	0.88	???
Medicinal Chemistry
QED	0.473	???
SAscore	3.667	???
SCscore	2.213	???
Fsp³	1.0	???
NPscore	0.992	???
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	-0.162	???
MDCK Permeability	-8.6e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	82.229%	???
VD	2.936	???
BBB Penetration	-	???
Fu	64.900%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.757	???
T_1/2	0.184	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	0.581	???
IGC₅₀	1.747	???
LC₅₀FM	4.362	???
LC₅₀DM	9.119	???
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	---	???