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CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21
Optimized 10
CC(CN(C)C)CN1C(=O)N(C)c2ccccc2S(=O)(=O)c2ccccc21
C20H25N3O3S
MolWeight387.16
TPSA60.93
logP2.4
QED0.81
SAscore3.16
Similarity0.82
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc2-n2nncc21
C20H23N5O2S
MolWeight397.16
TPSA71.33
logP2.32
QED0.67
SAscore3.5
Similarity0.77
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc2N(C)C1O
C20H27N3O3S
MolWeight389.18
TPSA64.09
logP2.14
QED0.87
SAscore3.65
Similarity0.75
CC(CN(C)C)CN1Oc2ccccc2S(=O)(=O)c2ccccc21
C18H22N2O3S
MolWeight346.14
TPSA49.85
logP2.38
QED0.85
SAscore3.4
Similarity0.75
CC(CN(C)C)CN1Sc2ccccc2S(=O)(=O)c2ccccc21
C18H22N2O2S2
MolWeight362.11
TPSA40.62
logP2.99
QED0.78
SAscore3.46
Similarity0.75
CC(CN(C)C)CN1c2ccccc2-c2ccccc2S(=O)(=O)c2ccccc21
C24H26N2O2S
MolWeight406.17
TPSA40.62
logP3.99
QED0.62
SAscore2.93
Similarity0.74
CC(CN(C)C)CN1c2ccccc2N(C)c2ccccc2S(=O)(=O)c2ccccc21
C25H29N3O2S
MolWeight435.2
TPSA43.86
logP4.12
QED0.58
SAscore3.47
Similarity0.72
CC(CN(C)C)CN1C(=O)N(C2=CC=CC2)c2ccccc2S(=O)(=O)c2ccccc21
C24H27N3O3S
MolWeight437.18
TPSA60.93
logP3.82
QED0.7
SAscore3.61
Similarity0.7
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc2C(O)C1(O)O
C20H26N2O5S
MolWeight406.16
TPSA101.31
logP1.24
QED0.66
SAscore3.82
Similarity0.67
CN(C)CC(N)CN1c2ccccc2S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc21
C23H25N3O4S2
MolWeight471.13
TPSA100.78
logP2.11
QED0.62
SAscore3.75
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)330.45
???
Molecular Refractivity (MR)93.06
???
Volume300
???
Density1.101
???
pKa6.505
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot4
???
nRing3
???
MaxRing14
???
nHet5
???
fChar0
???
nRig18
???
Flexibility0.222
???
Stereo Centers1
???
TPSA40.62
???
logS-2.974
???
logP3.169
???
Medicinal Chemistry
QED0.863
???
SAscore2.931
???
SCscore3.568
???
Fsp30.333
???
NPscore-1.041
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.446
???
MDCK Permeability-6.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.710%
???
VD5.007
???
BBB Penetration+++
???
Fu1.516%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.204
???
T1/20.16
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.129
???
IGC501.219
???
LC50FM5.284
???
LC50DM8.92
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 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--
???