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CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
Optimized 10
CCCN(CCC)S(=O)(=O)c1ccc(C2(C(=O)O)CCC2)cc1
C17H25NO4S
MolWeight339.15
TPSA74.68
logP3.07
QED0.79
SAscore2.28
Similarity0.66
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
C19H23NO3S
MolWeight345.14
TPSA54.45
logP4.16
QED0.69
SAscore1.85
Similarity0.64
CCCN(CCC)S(=O)(=O)[C@@H]1CCCCN1c1ccc(C(=O)O)cc1
C18H28N2O4S
MolWeight368.18
TPSA77.92
logP3.21
QED0.76
SAscore2.98
Similarity0.58
CCCN(CCC)[C@H]1CC(=O)N(S(=O)(=O)c2ccc(C(=O)O)cc2)C1=O
C17H22N2O6S
MolWeight382.12
TPSA112.06
logP1.91
QED0.67
SAscore3.03
Similarity0.57
CCCN(CCC)S(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(C(=O)O)CC2)cc1
C18H26N2O6S2
MolWeight430.12
TPSA112.06
logP2.77
QED0.64
SAscore2.53
Similarity0.57
CCCN(CCC)S(=O)(=O)[C@@H]1COC(C)(C)O[C@@H]1c1ccc(C(=O)O)cc1
C19H29NO6S
MolWeight399.17
TPSA93.14
logP2.89
QED0.72
SAscore3.53
Similarity0.55
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CC2)nc1
C14H21N3O3S
MolWeight311.13
TPSA70.35
logP1.45
QED0.71
SAscore2.17
Similarity0.54
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1CCC(=O)N1C=C1
C18H24N2O5S
MolWeight380.14
TPSA94.76
logP2.53
QED0.67
SAscore2.7
Similarity0.53
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1C(C)(C)c1ccccc1
C22H29NO4S
MolWeight403.18
TPSA74.68
logP4.64
QED0.67
SAscore2.35
Similarity0.53
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1S(=O)(=O)NC1CC1
C16H24N2O6S2
MolWeight404.11
TPSA120.85
logP2.32
QED0.61
SAscore2.43
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)285.36
???
Molecular Refractivity (MR)72.742
???
Volume258
???
Density1.106
???
pKa4.723
???
Check Acidacid
???
nHA3
???
nHD1
???
nRot7
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig9
???
Flexibility0.778
???
Stereo Centers0
???
TPSA74.68
???
logS-2.99
???
logP2.196
???
Medicinal Chemistry
QED0.833
???
SAscore1.854
???
SCscore2.322
???
Fsp30.462
???
NPscore-1.324
???
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 Permeability1.074
???
MDCK Permeability2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.452%
???
VD0.109
???
BBB Penetration--
???
Fu21.996%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.606
???
T1/20.55
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.098
???
IGC500.647
???
LC50FM3.851
???
LC50DM8.048
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???