Pangu Molecule Optimizer: C34H50N4O9S

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.

CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12

Optimized 10

CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)/C=C(C)/C=C/CNC(=O)[C@H]12

C23H32N4O6S

MolWeight

492.2

TPSA

129.89

logP

1.11

QED

0.62

SAscore

5.55

Similarity

0.6

CCN(CC)CCS(=O)(=O)[C@@H]1CCN2CC1=C/C=C(C)/C=C/C(=O)Cc1nc(co1)C2=O

C23H31N3O5S

MolWeight

461.2

TPSA

100.79

logP

2.06

QED

0.64

SAscore

5.86

Similarity

0.44

$CCN(CC)CCS(=O)(=O)[C@@H]1CCNC(=O)c2coc(n2)CC(=O)/C=C(\C)C[C@H]1O$

C20H31N3O6S

MolWeight

441.19

TPSA

129.81

logP

0.45

QED

0.66

SAscore

5.4

Similarity

0.43

CCN(CC)CCS(=O)(=O)[C@@H]1CCNC(=O)c2coc(n2)CC(=O)/C=C/C(C)=Cc2ccccc21

C26H33N3O5S

MolWeight

499.21

TPSA

109.58

logP

3.14

QED

0.65

SAscore

5.07

Similarity

0.4

CCN(CC)CCS(=O)(=O)[C@@H]1CCNC(=O)c2coc(n2)/C=C/C(C)=C/C[C@H]1C

C21H33N3O4S

MolWeight

423.22

TPSA

92.51

logP

2.51

QED

0.76

SAscore

5.35

Similarity

0.39

CCN(CC)CCS(=O)(=O)[C@@H]1CCNC(=O)/C=C/C(=O)CC2=C(C)OC(=O)C21

C19H28N2O6S

MolWeight

412.17

TPSA

109.85

logP

0.52

QED

0.64

SAscore

4.75

Similarity

0.38

CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C=COC(=O)c3c(C)ccc(C)c3[C@@H]12

C22H30N2O5S

MolWeight

434.19

TPSA

83.99

logP

1.87

QED

0.64

SAscore

4.56

Similarity

0.37

CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C=C(C)/C=C/C(=O)C=COC12

C19H28N2O5S

MolWeight

396.17

TPSA

83.99

logP

1.32

QED

0.67

SAscore

4.65

Similarity

0.37

CCN(CC)CCS(=O)(=O)[C@@H]1CCNC(=O)C=COC(=O)c2cc(C)cc(C(C)C)c2C1=O

C24H34N2O6S

MolWeight

478.21

TPSA

109.85

logP

2.62

QED

0.6

SAscore

4.36

Similarity

0.37

CCN(CC)CCS(=O)(=O)[C@@H]1CCNC(=O)C=COC(=O)C(C(C)C)=CC[C@H]1O

C20H34N2O6S

MolWeight

430.21

TPSA

113.01

logP

0.98

QED

0.58

SAscore

4.77

Similarity

0.37

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	690.86	???
Molecular Refractivity (MR)	179.571	???
Volume	637	???
Density	1.085	???
pKa	6.72	???
Check Acid	base	???
nHA	11	???
nHD	2	???
nRot	7	???
nRing	3	???
MaxRing	27	???
nHet	14	???
fChar	0	???
nRig	36	???
Flexibility	0.194	???
Stereo Centers	5	???
TPSA	176.42	???
logS	-3.78	???
logP	2.269	???
Medicinal Chemistry
QED	0.402	???
SAscore	6.366	???
SCscore	4.999	???
Fsp³	0.618	???
NPscore	1.02	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	4 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.982	???
MDCK Permeability	-2.1e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	71.168%	???
VD	1.439	???
BBB Penetration	---	???
Fu	28.175%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	++	???
Excretion
CL	3.368	???
T_1/2	0.002	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	---	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.262	???
IGC₅₀	1.199	???
LC₅₀FM	5.629	???
LC₅₀DM	4.42	???
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	1 alert(s)	???
Skin Sensitization Rule	4 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???