Pangu Molecule Optimizer: C34H66N12O10S2

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.

NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(=O)O

Optimized 10

C15H31N5O4

MolWeight

345.24

TPSA

159.57

logP

-1.8

QED

0.2

SAscore

2.72

Similarity

0.35

NCCCCNCCCNC(=O)CNC(=O)CC[C@H](NC(=O)CCC1CC1)c1cccs1

C23H39N5O3S

MolWeight

465.28

TPSA

125.35

logP

0.91

QED

0.21

SAscore

3.02

Similarity

0.31

NCCCCNC(=O)CC[C@H](NCC(=O)NCCC[C@@H](N)CN)C(=O)Cc1cccs1

C21H38N6O3S

MolWeight

454.27

TPSA

165.36

logP

-1.09

QED

0.16

SAscore

3.49

Similarity

0.29

NCCCCNC(=O)CCC(=O)NCC(=O)NC[C@H](NCCCC1CCCCC1)C(=O)O

C22H41N5O5

MolWeight

455.31

TPSA

162.65

logP

-0.34

QED

0.17

SAscore

2.93

Similarity

0.29

NCCCCNCCCNC(=O)CNC(=O)CC[C@@H](N)C[C@H]1CCCO1

C18H37N5O3

MolWeight

371.29

TPSA

131.5

logP

-0.79

QED

0.25

SAscore

3.26

Similarity

0.29

C[C@H](C#C[C@H](CC(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC1CC1)C1CC1

C25H43N5O3

MolWeight

461.34

TPSA

125.35

logP

0.68

QED

0.16

SAscore

3.77

Similarity

0.29

C[C@@H](CCC(=O)NCC(=O)NCCCNCCCCN)C1C=C(F)CC1

C19H35FN4O2

MolWeight

370.27

TPSA

96.25

logP

1.38

QED

0.35

SAscore

3.59

Similarity

0.27

NCCCCNCCCNC(=O)CNC(=O)CC[C@H](N)C1SSc2ccccc21

C20H33N5O2S2

MolWeight

439.21

TPSA

122.27

logP

1.45

QED

0.22

SAscore

3.72

Similarity

0.27

NCCCCNCCCNC(=O)CNC(=O)CC[C@H](NCc1ccc(F)s1)C1CCC1

C22H38FN5O2S

MolWeight

455.27

TPSA

108.28

logP

0.84

QED

0.23

SAscore

3.29

Similarity

0.26

NCCCCNC(=O)CC[C@H](NCC(=O)NCCCCF)C1=CC=CC1

C19H33FN4O2

MolWeight

368.26

TPSA

96.25

logP

1.25

QED

0.33

SAscore

3.37

Similarity

0.25

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	866.45	???
Molecular Refractivity (MR)	222.06	???
Volume	832.41	???
Density	1.04	???
Check Acid	acid	???
nHA	16	???
nHD	14	???
nRot	43	???
nRing	0	???
MaxRing	0	???
nHet	24	???
fChar	0	???
nRig	8	???
Flexibility	5.38	???
Stereo Centers	4	???
TPSA	377.34	???
logS	-1.616	???
logP	-3.783	???
Medicinal Chemistry
QED	0.02	???
SAscore	4.44	???
SCscore	4.384	???
Fsp³	0.76	???
NPscore	0.1	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.624	???
MDCK Permeability	-0.0	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	31.374%	???
VD	0.289	???
BBB Penetration	---	???
Fu	51.618%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	2.08	???
T_1/2	0.003	???
Toxicity
hERG Blockers	+++	???
H-HT	---	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.768	???
IGC₅₀	2.624	???
LC₅₀FM	4.065	???
LC₅₀DM	5.417	???
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	4 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???