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CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
Optimized 10
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
C17H20N2O2S2
MolWeight348.1
TPSA49.41
logP3.31
QED0.89
SAscore2.33
Similarity0.93
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC2
C16H18N2O2S2
MolWeight334.08
TPSA49.41
logP3.09
QED0.91
SAscore2.37
Similarity0.86
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC[C@@H]2C
C20H26N2O2S2
MolWeight390.14
TPSA49.41
logP4.5
QED0.7
SAscore3.09
Similarity0.76
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)[nH]c2c1CCCC2
C18H23N3O2S
MolWeight345.15
TPSA65.2
logP2.85
QED0.87
SAscore2.7
Similarity0.72
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CN(C(N)=O)CC2
C18H22N4O3S2
MolWeight406.11
TPSA95.74
logP2.32
QED0.8
SAscore2.65
Similarity0.7
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C(=O)NCCC2
C18H21N3O3S2
MolWeight391.1
TPSA78.51
logP2.41
QED0.82
SAscore2.7
Similarity0.7
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC(=O)NC2=O
C19H21N3O4S2
MolWeight419.1
TPSA95.58
logP2.35
QED0.73
SAscore2.73
Similarity0.68
CCN(CC)C(=O)C1=C(NC(=O)c2cccs2)CCCC1
C16H22N2O2S
MolWeight306.14
TPSA49.41
logP2.8
QED0.91
SAscore2.58
Similarity0.67
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC21CNC1=O
C20H23N3O3S2
MolWeight417.12
TPSA78.51
logP2.61
QED0.73
SAscore3.92
Similarity0.67
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2C(=O)OC
C20H24N2O4S2
MolWeight420.12
TPSA75.71
logP3.64
QED0.71
SAscore3.19
Similarity0.66
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)362.52
???
Molecular Refractivity (MR)100.485
???
Volume321
???
Density1.129
???
pKa5.698
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot5
???
nRing3
???
MaxRing9
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.294
???
Stereo Centers0
???
TPSA49.41
???
logS-4.616
???
logP4.423
???
Medicinal Chemistry
QED0.856
???
SAscore2.336
???
SCscore3.42
???
Fsp30.444
???
NPscore-2.568
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.191
???
MDCK Permeability1.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.407%
???
VD1.52
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL1.23
???
T1/20.019
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.589
???
IGC501.597
???
LC50FM5.272
???
LC50DM7.842
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 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---
???