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NC(=O)CSC[C@H](N)C(=O)O
NC(=O)CSC[C@H](N)C(=O)O
Optimized 10
NC(=O)CSCC(N)CSCC(N)=O
C7H15N3O2S2
MolWeight237.06
TPSA112.2
logP-2.02
QED0.49
SAscore2.96
Similarity0.48
CC(C)(COC(=O)[C@@H](N)CSCC(N)=O)C1C=CC=C1
C14H22N2O3S
MolWeight298.14
TPSA95.41
logP0.55
QED0.65
SAscore3.83
Similarity0.39
CC1=CC=CC([C@@H](C)NOC(=O)[C@@H](N)CSCC(N)=O)C1
C14H23N3O3S
MolWeight313.15
TPSA107.44
logP-0.04
QED0.56
SAscore4.47
Similarity0.37
NC(=O)CSC[C@H](N)c1ccccc1
C10H14N2OS
MolWeight210.08
TPSA69.11
logP0.42
QED0.76
SAscore2.53
Similarity0.37
NC(=O)CSC[C@H](N)C(=O)ON[C@H]1CC[SH]2C=CC=C2C1
C13H21N3O3S2
MolWeight331.1
TPSA107.44
logP-0.18
QED0.39
SAscore5.4
Similarity0.36
NC(=O)CSC[C@H](N)C(=O)ON[C@H](Cc1cccs1)C1CC1
C14H21N3O3S2
MolWeight343.1
TPSA107.44
logP0.24
QED0.54
SAscore3.8
Similarity0.35
NC(=O)CSC[C@H](N)C(=O)ON[C@H](c1ccccc1)C1CC1
C15H21N3O3S
MolWeight323.13
TPSA107.44
logP0.5
QED0.58
SAscore3.48
Similarity0.35
NC(=O)CSC[C@H](N)C(=O)ONC(=O)CSC[C@H]1C=CC=CN1
C13H20N4O4S2
MolWeight360.09
TPSA136.54
logP-1.1
QED0.38
SAscore4.34
Similarity0.33
C[C@@H]1C[C@@H]1CC(=O)Nc1ccccc1[C@@H](N)CSCC(N)=O
C16H23N3O2S
MolWeight321.15
TPSA98.21
logP1.54
QED0.68
SAscore3.43
Similarity0.31
NC(=O)CSC[C@H](N)c1ccc(-c2ccccc2)s1
C14H16N2OS2
MolWeight292.07
TPSA69.11
logP2.47
QED0.86
SAscore2.82
Similarity0.28
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)178.21
???
Molecular Refractivity (MR)42.131
???
Volume153
???
Density1.165
???
pKa8.135
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot5
???
nRing0
???
MaxRing0
???
nHet6
???
fChar0
???
nRig2
???
Flexibility2.5
???
Stereo Centers1
???
TPSA106.41
???
logS-0.997
???
logP-1.383
???
Medicinal Chemistry
QED0.481
???
SAscore2.89
???
SCscore2.064
???
Fsp30.6
???
NPscore-0.018
???
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 Permeability0.105
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB2.583%
???
VD0.732
???
BBB Penetration--
???
Fu98.757%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.169
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.027
???
IGC50-1.152
???
LC50FM2.613
???
LC50DM9.291
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???