Pangu Molecule Optimizer: C16H19N3O5S

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(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O

Optimized 10

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

C16H19N3O4S

MolWeight

349.11

TPSA

112.73

logP

1.21

QED

0.67

SAscore

3.53

Similarity

0.74

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)c1ccco1

C20H21N3O5S

MolWeight

415.12

TPSA

125.87

logP

2.1

QED

0.5

SAscore

3.88

Similarity

0.73

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N21

C14H17N3O3S

MolWeight

307.1

TPSA

95.66

logP

0.88

QED

0.71

SAscore

3.73

Similarity

0.68

CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(C(F)F)cc3)C(=O)N2[C@@H]1C(=O)O

C16H16F2N2O4S

MolWeight

370.08

TPSA

86.71

logP

2.18

QED

0.79

SAscore

3.46

Similarity

0.65

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1c1cccs1

C19H21N3O3S2

MolWeight

403.1

TPSA

95.66

logP

2.64

QED

0.68

SAscore

3.86

Similarity

0.65

C=C1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1(C)C

C16H19N3O3S

MolWeight

333.11

TPSA

95.66

logP

1.13

QED

0.72

SAscore

3.95

Similarity

0.63

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1c1ccccc1

C21H23N3O3S

MolWeight

397.15

TPSA

95.66

logP

2.73

QED

0.69

SAscore

3.62

Similarity

0.63

CC1(C)[C@@H]2C[SH]1[C@@H]1[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N21

C16H21N3O3S

MolWeight

335.13

TPSA

95.66

logP

0.28

QED

0.47

SAscore

5.53

Similarity

0.6

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([N+](=O)[O-])cc3)C(=O)N2[C@@H]1C(=O)N1CCCC1

C20H25N5O5S

MolWeight

447.16

TPSA

138.88

logP

1.4

QED

0.39

SAscore

3.79

Similarity

0.58

CC1(C)NC(=O)[C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)S1

C13H17N3O3S

MolWeight

295.1

TPSA

104.45

logP

0.04

QED

0.65

SAscore

3.75

Similarity

0.55

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	365.41	???
Molecular Refractivity (MR)	90.694	???
Volume	310	???
Density	1.179	???
pKa	6.619	???
Check Acid	acid	???
nHA	6	???
nHD	4	???
nRot	4	???
nRing	3	???
MaxRing	7	???
nHet	9	???
fChar	0	???
nRig	17	???
Flexibility	0.235	???
Stereo Centers	4	???
TPSA	132.96	???
logS	-1.354	???
logP	0.024	???
Medicinal Chemistry
QED	0.553	???
SAscore	3.661	???
SCscore	3.544	???
Fsp³	0.438	???
NPscore	0.942	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	4 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.257	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	--	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	31.430%	???
VD	0.292	???
BBB Penetration	---	???
Fu	54.549%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	0.496	???
T_1/2	0.743	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.082	???
IGC₅₀	1.397	???
LC₅₀FM	4.17	???
LC₅₀DM	7.189	???
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	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???