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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)C(=O)Oc1ccsn1
C9H12N2O3S2
MolWeight260.03
TPSA82.28
logP0.4
QED0.76
SAscore3.86
Similarity0.47
CC(=O)CSC[C@H](N)C(=O)OCc1ccccc1
C13H17NO3S
MolWeight267.09
TPSA69.39
logP1.23
QED0.76
SAscore2.58
Similarity0.42
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)CSC[C@H]1CCN1
C13H22N2O4S2
MolWeight334.1
TPSA98.49
logP-0.55
QED0.5
SAscore3.86
Similarity0.37
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]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)CSCC1=CC=C[SH]1CC(=O)C[SH](N)(=O)O
C11H19NO4S3
MolWeight325.05
TPSA97.46
logP-0.49
QED0.49
SAscore5.74
Similarity0.3
CC(=O)CSC[C@H](C)C(=O)OCC(=O)CSCc1cccnc1
C16H21NO4S2
MolWeight355.09
TPSA73.33
logP1.98
QED0.56
SAscore3.17
Similarity0.26
CC(=O)CSc1ccc(Cl)cc1CC(=O)CSc1c(Cl)cccc1C(=O)O
C19H16Cl2O4S2
MolWeight441.99
TPSA71.44
logP4.97
QED0.53
SAscore2.64
Similarity0.19
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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---
???