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O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)ccc1O
O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)ccc1O
Optimized 10
O=C(O)c1ccc(Cl)cc1N1C(=O)CS[C@H]1c1cccc(Br)c1
C16H11BrClNO3S
MolWeight410.93
TPSA57.61
logP4.43
QED0.8
SAscore2.81
Similarity0.78
O=C1CSC[C@@H](c2cccc(Br)c2)N1c1cc(Cl)ccc1O
C16H13BrClNO2S
MolWeight396.95
TPSA40.54
logP4.49
QED0.8
SAscore3.0
Similarity0.75
O=C1CS[C@@H](c2cccc(Br)c2)N1N=Cc1cc(Cl)ccc1O
C16H12BrClN2O2S
MolWeight409.95
TPSA52.9
logP4.59
QED0.76
SAscore3.23
Similarity0.7
O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)ccc1N1CCOCC1
C19H18BrClN2O2S
MolWeight452.0
TPSA32.78
logP4.26
QED0.67
SAscore2.89
Similarity0.65
O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)c[nH]1
C13H10BrClN2OS
MolWeight355.94
TPSA36.1
logP3.92
QED0.87
SAscore3.35
Similarity0.64
O=C1CS[C@@H](c2cccc(Br)c2)N1c1cncc(Cl)c1
C14H10BrClN2OS
MolWeight367.94
TPSA33.2
logP3.67
QED0.79
SAscore2.94
Similarity0.63
O=C1CS[C@@H](C2=Cc3cc(Br)ccc3ON2Cl)N1c1cc(Cl)ccc1O
C17H11BrCl2N2O3S
MolWeight471.91
TPSA53.01
logP4.08
QED0.62
SAscore3.72
Similarity0.63
O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)cc2c1OCC2
C17H13BrClNO2S
MolWeight408.95
TPSA29.54
logP4.29
QED0.71
SAscore3.1
Similarity0.62
O=C1CS[C@@H](c2cccc(Cl)c2)N1c1ccncc1Br
C14H10BrClN2OS
MolWeight367.94
TPSA33.2
logP3.79
QED0.79
SAscore2.96
Similarity0.61
O=C1CS[C@@H](c2cccc(Br)c2)N1C1=CC=CC1
C14H12BrNOS
MolWeight320.98
TPSA20.31
logP3.79
QED0.82
SAscore3.4
Similarity0.56
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)384.68
???
Molecular Refractivity (MR)89.944
???
Volume271
???
Density1.419
???
pKa7.449
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot2
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig18
???
Flexibility0.111
???
Stereo Centers1
???
TPSA40.54
???
logS-4.652
???
logP4.587
???
Medicinal Chemistry
QED0.823
???
SAscore2.803
???
SCscore3.469
???
Fsp30.133
???
NPscore-1.003
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.121
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.135%
???
VD1.081
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.993
???
T1/20.737
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.491
???
IGC502.015
???
LC50FM6.528
???
LC50DM8.518
???
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 Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???