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O=C(CCS)N1CCc2c([nH]c3ccccc23)C1
O=C(CCS)N1CCc2c([nH]c3ccccc23)C1
Optimized 10
O=C(CCS)N1CCc2[nH]c3ccccc3c2C1
C14H16N2OS
MolWeight260.1
TPSA36.1
logP2.23
QED0.8
SAscore2.36
Similarity0.86
O=C(CCS)N1CCc2c([nH]c3[nH]c4ccccc4c3c2=O)C1
C17H17N3O2S
MolWeight327.1
TPSA68.96
logP1.87
QED0.63
SAscore2.89
Similarity0.71
O=C1CCN(C(=O)CCS)CCc2c1[nH]c1ccccc21
C16H18N2O2S
MolWeight302.11
TPSA53.17
logP2.13
QED0.84
SAscore2.48
Similarity0.67
O=C(CCS)N1CCc2c([nH]c3oc4ccccc4c3c2=O)C1
C17H16N2O3S
MolWeight328.09
TPSA66.31
logP1.62
QED0.71
SAscore2.98
Similarity0.64
CC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCS
C16H20N2OS
MolWeight288.13
TPSA36.1
logP2.94
QED0.84
SAscore2.97
Similarity0.6
O=C(CCS)N1CCc2c([nH]c(=O)n(-c3ccccc3)c2=O)C1
C16H17N3O3S
MolWeight331.1
TPSA75.17
logP1.08
QED0.81
SAscore2.56
Similarity0.6
O=C(CCS)N1CC[C@H]2c3c([nH]c4ccccc34)C[C@H]2C1
C17H20N2OS
MolWeight300.13
TPSA36.1
logP2.45
QED0.82
SAscore3.42
Similarity0.59
O=C(CCS)N1CCc2[nH]c(-c3ccccc3)nc(=O)c2C1
C16H17N3O2S
MolWeight315.1
TPSA66.06
logP1.35
QED0.85
SAscore2.42
Similarity0.55
O=C(CCS)N1CCN(C(=O)C2Cc3[nH]c4ccccc4c3C2)CC1
C19H23N3O2S
MolWeight357.15
TPSA56.41
logP1.81
QED0.82
SAscore2.95
Similarity0.55
O=C(CCS)N1CCc2c([nH]c3ccccc23)C(c2ccc(F)cc2)C1
C21H21FN2OS
MolWeight368.14
TPSA36.1
logP3.55
QED0.67
SAscore2.92
Similarity0.55
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)260.36
???
Molecular Refractivity (MR)75.89
???
Volume234
???
Density1.113
???
pKa5.643
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing3
???
MaxRing13
???
nHet4
???
fChar0
???
nRig16
???
Flexibility0.125
???
Stereo Centers0
???
TPSA36.1
???
logS-3.415
???
logP2.373
???
Medicinal Chemistry
QED0.799
???
SAscore2.386
???
SCscore3.738
???
Fsp30.357
???
NPscore-0.898
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.25
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.871%
???
VD2.151
???
BBB Penetration++
???
Fu18.835%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.448
???
T1/20.187
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.375
???
IGC501.654
???
LC50FM4.716
???
LC50DM9.939
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???