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CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
Optimized 10
CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cn1
C18H19N3O3S
MolWeight357.11
TPSA87.21
logP3.23
QED0.76
SAscore2.44
Similarity0.75
CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)c(C)c2)cc1
C20H22N2O3S
MolWeight370.14
TPSA74.32
logP4.25
QED0.74
SAscore2.36
Similarity0.73
CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cc1cc2ccc1[nH]2
C26H25N3O3S
MolWeight459.16
TPSA90.11
logP5.03
QED0.36
SAscore3.53
Similarity0.62
CCOc1ccc(-c2cc(C)cn2-c2ccc(S(=O)(=O)C3CC3)cc2Cl)cc1
C22H22ClNO3S
MolWeight415.1
TPSA48.3
logP5.85
QED0.54
SAscore2.5
Similarity0.61
CCOc1ccc(-c2cc(C)cn2-c2ccc(C(=O)N3CCOCC3)cc2)cc1
C24H26N2O3
MolWeight390.19
TPSA43.7
logP4.27
QED0.65
SAscore2.23
Similarity0.6
CCOc1ccc(-c2cc(C)cn2-c2ccc(C(=O)S(N)(=O)=O)cc2)nc1
C19H19N3O4S
MolWeight385.11
TPSA104.28
logP2.93
QED0.73
SAscore2.79
Similarity0.59
CCOc1ccc(-c2cc(C)cn2-c2ccc(C(N)=O)o2)cc1
C18H18N2O3
MolWeight310.13
TPSA70.39
logP3.47
QED0.78
SAscore2.57
Similarity0.59
CCOc1ccc(-c2cc(C)cn2-c2ccc(S(=O)(=O)N(C)N)cc2)o1
C18H21N3O4S
MolWeight375.13
TPSA90.7
logP2.87
QED0.53
SAscore3.02
Similarity0.58
CCOc1ccc(-c2cc(C)cn2OC2=CC=C(S(N)(=O)=O)C2)cc1
C18H20N2O4S
MolWeight360.11
TPSA83.55
logP3.08
QED0.86
SAscore3.22
Similarity0.57
CCOC1=CCN(c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)C1
C17H21N3O3S
MolWeight347.13
TPSA77.56
logP2.59
QED0.9
SAscore2.97
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)356.45
???
Molecular Refractivity (MR)98.484
???
Volume317
???
Density1.124
???
pKa6.423
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot5
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.263
???
Stereo Centers0
???
TPSA74.32
???
logS-4.757
???
logP3.499
???
Medicinal Chemistry
QED0.76
???
SAscore2.176
???
SCscore3.631
???
Fsp30.158
???
NPscore-1.295
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.141
???
MDCK Permeability1.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.581%
???
VD1.318
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL0.698
???
T1/20.328
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.503
???
IGC501.18
???
LC50FM5.27
???
LC50DM8.362
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???