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CC(=O)CSC[C@H](N)C(=O)O
CC(=O)CSC[C@H](N)C(=O)O
Optimized 10
CC(=O)CSCC(=O)OCC(=O)CSC[C@H](N)C(=O)O
C11H17NO6S2
MolWeight323.05
TPSA123.76
logP-0.67
QED0.49
SAscore3.24
Similarity0.53
CC(=O)CSC[C@H](N)CC(=O)OC(C)(C)C
C11H21NO3S
MolWeight247.12
TPSA69.39
logP1.16
QED0.72
SAscore3.18
Similarity0.44
CC(=O)CSC[C@H](N)C(=O)OCC(=O)CSC1CC1
C12H19NO4S2
MolWeight305.08
TPSA86.46
logP0.21
QED0.59
SAscore3.42
Similarity0.41
CC(=O)CSC[C@H](N)C(=O)OCC(C)c1cccs1
C13H19NO3S2
MolWeight301.08
TPSA69.39
logP1.58
QED0.74
SAscore3.52
Similarity0.4
CC(=O)CSC[C@H](N)C(=O)OCC(=O)C1CC[C@@H](N)CS1
C13H22N2O4S2
MolWeight334.1
TPSA112.48
logP-0.05
QED0.6
SAscore4.26
Similarity0.37
CC(=O)CSC[C@H](N)C(=O)OCC(=O)C[SH]1C=CC=C(C)C1
C15H23NO4S2
MolWeight345.11
TPSA86.46
logP0.46
QED0.48
SAscore4.8
Similarity0.35
CC(=O)CSC[C@H](N)C(=O)OCC(=O)CSC[C@H](N)c1ccc[nH]1
C15H23N3O4S2
MolWeight373.11
TPSA128.27
logP0.42
QED0.45
SAscore4.01
Similarity0.32
CC(=O)CSC[C@H]1[C@H](N)CS[C@@H]1C[Si](C)(C)C(=O)O
C12H23NO3S2Si
MolWeight321.09
TPSA80.39
logP1.53
QED0.7
SAscore4.9
Similarity0.32
CC(=O)CSC[C@H](N)C(=O)OCC(=O)CSC[C@H](N)C(=O)OC1C=CC=C1
C17H24N2O6S2
MolWeight416.11
TPSA138.78
logP0.08
QED0.39
SAscore4.24
Similarity0.29
CC(=O)CSc1ccc(Cl)cc1CC(=O)CSc1c(Cl)cccc1C(=O)O
C19H16Cl2O4S2
MolWeight441.99
TPSA71.44
logP4.97
QED0.53
SAscore2.64
Similarity0.19
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)177.22
???
Molecular Refractivity (MR)43.617
???
Volume158
???
Density1.122
???
pKa8.057
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot5
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig2
???
Flexibility2.5
???
Stereo Centers1
???
TPSA80.39
???
logS-0.56
???
logP-0.28
???
Medicinal Chemistry
QED0.603
???
SAscore2.996
???
SCscore2.055
???
Fsp30.667
???
NPscore0.431
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.558
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB11.536%
???
VD0.464
???
BBB Penetration--
???
Fu91.564%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.372
???
T1/20.069
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.091
???
IGC50-0.472
???
LC50FM2.578
???
LC50DM9.731
???
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 Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???