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CCOc1ccc2nc(S(N)(=O)=O)sc2c1
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
Optimized 10
CCOc1ccc2nc([C@@H]3CCC(S(N)(=O)=O)CO3)sc2c1
C14H18N2O4S2
MolWeight342.07
TPSA91.51
logP2.51
QED0.92
SAscore3.45
Similarity0.56
CCOc1ccc2nc(S(N)(=O)=O)cc(S)c2c1
C11H12N2O3S2
MolWeight284.03
TPSA82.28
logP1.79
QED0.84
SAscore2.67
Similarity0.55
CCOc1ccc2nc(S(N)(=O)=O)sc2c1C1CCC1
C13H16N2O3S2
MolWeight312.06
TPSA82.28
logP2.76
QED0.94
SAscore2.69
Similarity0.5
CCOc1ccc2nc([C@@H]3CCOC3=O)sc2c1
C13H13NO3S
MolWeight263.06
TPSA48.42
logP2.81
QED0.8
SAscore2.9
Similarity0.5
CCOc1ccc2nc(S(N)(=O)=O)sc2c1-n1ccc(C)c1
C14H15N3O3S2
MolWeight337.06
TPSA87.21
logP2.72
QED0.79
SAscore2.94
Similarity0.48
CCOc1ccc2nc(S(N)(=O)=O)sc2c1NCc1ccoc1
C14H15N3O4S2
MolWeight353.05
TPSA107.45
logP2.48
QED0.7
SAscore2.86
Similarity0.45
CCOc1ccc2nc(SCCN)n(S(N)(=O)=O)c(=O)c2c1
C12H16N4O4S2
MolWeight344.06
TPSA130.3
logP0.24
QED0.55
SAscore2.64
Similarity0.44
CCOc1ccc2nc(S(N)(=O)=O)sc2c1Cc1ccc(S)nc1
C15H15N3O3S3
MolWeight381.03
TPSA95.17
logP2.75
QED0.66
SAscore3.05
Similarity0.44
CCOc1ccc2nc(S(N)(=O)=O)sc2c1CCOc1cccnc1
C16H17N3O4S2
MolWeight379.07
TPSA104.4
logP2.58
QED0.68
SAscore2.65
Similarity0.44
CCOc1ccc2nc(S(=O)(=O)N=O)sc2c1NS(=O)(=O)C1CC1
C12H13N3O6S3
MolWeight391.0
TPSA131.86
logP2.18
QED0.71
SAscore3.21
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)258.32
???
Molecular Refractivity (MR)62.162
???
Volume203
???
Density1.273
???
pKa6.547
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot3
???
nRing2
???
MaxRing9
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers0
???
TPSA82.28
???
logS-3.643
???
logP1.342
???
Medicinal Chemistry
QED0.9
???
SAscore2.198
???
SCscore2.957
???
Fsp30.222
???
NPscore-2.069
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.103
???
MDCK Permeability8.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.842%
???
VD0.53
???
BBB Penetration+
???
Fu15.131%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.981
???
T1/20.066
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.535
???
IGC50-0.535
???
LC50FM3.282
???
LC50DM9.321
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???