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C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
Optimized 10
C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccncc1Cl
C18H19ClN4O4S
MolWeight422.89
TPSA100.96
logP1.91
QED0.59
SAscore2.36
Similarity0.74
O=C(NCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1Cl
C18H18Cl2N2O4S
MolWeight429.33
TPSA75.71
logP2.94
QED0.79
SAscore2.0
Similarity0.62
C/C(=N\NC(=O)c1cccc(OCO)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
C20H23N3O6S
MolWeight433.49
TPSA117.53
logP1.19
QED0.39
SAscore2.31
Similarity0.61
C/C(=C\C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)c(O)c1
C20H21FN2O5S
MolWeight420.46
TPSA95.94
logP2.59
QED0.72
SAscore2.4
Similarity0.57
N#C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(Cl)c(O)o1
C17H15ClN4O5S
MolWeight422.85
TPSA136.0
logP2.08
QED0.56
SAscore2.95
Similarity0.53
CC[C@H](N=C(O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccc1
C21H24N2O5S
MolWeight416.5
TPSA96.27
logP2.67
QED0.42
SAscore2.95
Similarity0.51
O=C(Nc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1O)c1cccc(C2CC2)c1
C20H22N2O6S
MolWeight418.47
TPSA116.17
logP2.25
QED0.51
SAscore2.41
Similarity0.5
Cc1ccc(Cl)cc1/C(C#N)=N\NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1
C19H17ClN4O3S
MolWeight416.89
TPSA111.42
logP2.75
QED0.56
SAscore2.53
Similarity0.49
C/C(=N\NC(=O)c1cccc(Cl)c1S(=O)(=O)N1CCOC1)c1ccnc(C)c1
C18H19ClN4O4S
MolWeight422.89
TPSA100.96
logP2.18
QED0.59
SAscore2.82
Similarity0.49
CC(=O)c1ccc(O)c(/C(C)=N/N2CCCN(S(=O)(=O)c3ccccc3)CC2)c1
C21H25N3O4S
MolWeight415.52
TPSA90.28
logP2.71
QED0.6
SAscore2.46
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)437.91
???
Molecular Refractivity (MR)108.814
???
Volume361
???
Density1.213
???
pKa5.182
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot5
???
nRing3
???
MaxRing6
???
nHet10
???
fChar0
???
nRig22
???
Flexibility0.227
???
Stereo Centers0
???
TPSA108.3
???
logS-3.989
???
logP2.22
???
Medicinal Chemistry
QED0.55
???
SAscore2.302
???
SCscore3.521
???
Fsp30.263
???
NPscore-2.089
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.364
???
MDCK Permeability-8.2e-07
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.934%
???
VD0.388
???
BBB Penetration---
???
Fu17.099%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL0.74
???
T1/20.601
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.228
???
IGC502.119
???
LC50FM4.985
???
LC50DM6.189
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???