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COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2
COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2
Optimized 10
CCCCc1nc(-c2ccccc2)c(O)c(C2=Nc3ccc(OC)cc3S(=O)(=O)N2)c1C
C24H25N3O4S
MolWeight451.16
TPSA100.88
logP4.62
QED0.58
SAscore3.05
Similarity0.65
COCCn1nc(-c2ccccc2)c(O)c(C2=Cc3ccc(OC)cc3S(=O)(=O)N2)c1=O
C22H21N3O6S
MolWeight455.12
TPSA119.75
logP2.53
QED0.58
SAscore3.04
Similarity0.65
COCCN1C(=O)N(CCC(C)C)N=C(c2ccccc2)C(O)=C1C1=Nc2ccc(OC)cc2S(=O)(=O)N1
C26H31N5O6S
MolWeight541.2
TPSA133.13
logP3.9
QED0.5
SAscore3.42
Similarity0.64
COc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C(c3ccccc3)=NN(C)C1)=N2
C19H18N4O4S
MolWeight398.1
TPSA103.59
logP2.81
QED0.82
SAscore3.28
Similarity0.58
COc1ccc2c(c1)S(=O)(=O)NC(c1cnn(CCCC(C)C)c1O)=N2
C17H22N4O4S
MolWeight378.14
TPSA105.81
logP2.56
QED0.8
SAscore3.22
Similarity0.53
COc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C(=C3C=CC=C3)N(CCC(C)C)N1)=N2
C21H24N4O4S
MolWeight428.15
TPSA103.26
logP3.54
QED0.67
SAscore3.7
Similarity0.53
CCn1nc(-c2ccccc2)c(O)c1C1Cc2ccc(OC)cc2S(=O)(=O)N1
C20H21N3O4S
MolWeight399.13
TPSA93.45
logP2.86
QED0.7
SAscore3.34
Similarity0.53
COc1ccc2c(c1)S(=O)(=O)NC(c1ccccc1)=NC2=O
C15H12N2O4S
MolWeight316.05
TPSA84.83
logP1.47
QED0.91
SAscore2.59
Similarity0.52
COc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H](c3ccccc3)N=N1)=N2
C17H14N4O4S
MolWeight370.07
TPSA112.71
logP2.95
QED0.86
SAscore3.69
Similarity0.52
COc1ccc2c(c1)S(=O)(=O)NC(c1[nH]nc(-c3ccccc3)c1O)=NC2
C18H16N4O4S
MolWeight384.09
TPSA116.67
logP2.18
QED0.64
SAscore3.03
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)468.54
???
Molecular Refractivity (MR)124.565
???
Volume401
???
Density1.168
???
pKa5.045
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot6
???
nRing4
???
MaxRing10
???
nHet10
???
fChar0
???
nRig26
???
Flexibility0.231
???
Stereo Centers0
???
TPSA122.88
???
logS-4.665
???
logP3.041
???
Medicinal Chemistry
QED0.573
???
SAscore3.069
???
SCscore4.679
???
Fsp30.261
???
NPscore-0.763
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.805
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.653%
???
VD0.888
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.935
???
T1/20.755
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.361
???
IGC502.045
???
LC50FM6.5
???
LC50DM7.204
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???