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NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
Optimized 10
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3
C15H17NO5S
MolWeight323.08
TPSA99.6
logP1.5
QED0.85
SAscore2.41
Similarity0.95
NN1CCCCc2c(c(=O)oc3cc(OS(N)(=O)=O)ccc23)CC1
C15H19N3O5S
MolWeight353.1
TPSA128.86
logP-0.23
QED0.59
SAscore3.19
Similarity0.77
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3=CCl
C16H16ClNO5S
MolWeight369.04
TPSA99.6
logP2.63
QED0.82
SAscore2.95
Similarity0.75
NS(=O)(=O)Oc1ccc2c3c(oc2c1)CCCC3
C12H13NO4S
MolWeight267.06
TPSA82.53
logP2.07
QED0.9
SAscore2.49
Similarity0.72
NS(=O)(=O)Oc1ccc2c3c(oc(=O)c2c1)CCCCC3
C14H15NO5S
MolWeight309.07
TPSA99.6
logP1.73
QED0.85
SAscore2.57
Similarity0.71
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC(F)=C3
C15H14FNO5S
MolWeight339.06
TPSA99.6
logP2.22
QED0.85
SAscore3.02
Similarity0.71
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCS(=O)(=O)[N]CCC3
C14H15N2O7S2
MolWeight387.03
TPSA147.84
logP-0.31
QED0.7
SAscore3.66
Similarity0.71
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC1(CCC1)C3
C17H19NO5S
MolWeight349.1
TPSA99.6
logP2.08
QED0.84
SAscore3.25
Similarity0.7
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC1(CCO1)C3
C17H19NO6S
MolWeight365.09
TPSA108.83
logP1.27
QED0.81
SAscore3.72
Similarity0.7
NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC=C(S(N)(=O)=O)CC3
C18H22N2O7S2
MolWeight442.09
TPSA159.76
logP1.54
QED0.68
SAscore3.39
Similarity0.7
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)309.34
???
Molecular Refractivity (MR)77.478
???
Volume253
???
Density1.223
???
pKa7.805
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot2
???
nRing3
???
MaxRing15
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.1
???
Stereo Centers0
???
TPSA99.6
???
logS-4.658
???
logP1.644
???
Medicinal Chemistry
QED0.671
???
SAscore2.419
???
SCscore3.197
???
Fsp30.357
???
NPscore-0.301
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.729
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.124%
???
VD1.198
???
BBB Penetration-
???
Fu29.049%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.575
???
T1/20.009
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.12
???
IGC500.902
???
LC50FM4.634
???
LC50DM8.979
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???