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Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
Optimized 10
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(=O)(=O)C3CC3)cc2)cn1
C20H17ClN2O2S
MolWeight384.07
TPSA59.92
logP4.11
QED0.65
SAscore2.34
Similarity0.79
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2-c2cc[n+](C)cc2)cn1
C24H21ClN3O2S+
MolWeight450.1
TPSA63.8
logP3.98
QED0.42
SAscore2.75
Similarity0.67
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
C18H14ClNO4S
MolWeight375.03
TPSA77.24
logP3.37
QED0.7
SAscore2.34
Similarity0.66
CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2C2=CC=CCC2)cc1
C18H16ClNO2S
MolWeight345.06
TPSA47.03
logP4.04
QED0.82
SAscore2.57
Similarity0.61
Cc1ccc(-c2ncc(S(C)(=O)=O)cc2-c2cccs2)cn1
C16H14N2O2S2
MolWeight330.05
TPSA59.92
logP2.74
QED0.74
SAscore2.4
Similarity0.59
Cc1ccc(-c2ncc(C(=O)O)cc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1
C22H21N3O5S
MolWeight439.12
TPSA109.69
logP2.41
QED0.65
SAscore2.35
Similarity0.57
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(Cl)cc2S(=O)(=O)C2(C)CC2)cn1
C21H18Cl2N2O2S
MolWeight432.05
TPSA59.92
logP5.42
QED0.53
SAscore2.75
Similarity0.57
Cc1ccc(-c2ncc(Cl)cc2C(=O)Nc2ccc(S(C)(=O)=O)o2)cn1
C17H14ClN3O4S
MolWeight391.04
TPSA102.16
logP2.81
QED0.73
SAscore2.81
Similarity0.56
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(C)c(S(=O)(=O)N3CCOCC3=O)c2)cn1
C22H20ClN3O4S
MolWeight457.09
TPSA89.46
logP3.54
QED0.59
SAscore2.73
Similarity0.56
Cc1ccc(-c2ncc(S(C)(=O)=O)cc2-c2ccc(C(=O)[O-])cc2)c(O)c1
C20H16NO5S-
MolWeight382.08
TPSA107.39
logP1.73
QED0.74
SAscore2.65
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)358.85
???
Molecular Refractivity (MR)95.761
???
Volume300
???
Density1.196
???
pKa3.922
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot3
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig20
???
Flexibility0.15
???
Stereo Centers0
???
TPSA59.92
???
logS-5.512
???
logP4.176
???
Medicinal Chemistry
QED0.704
???
SAscore2.165
???
SCscore4.074
???
Fsp30.111
???
NPscore-1.31
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.257
???
MDCK Permeability4.6e-06
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.489%
???
VD2.23
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL0.591
???
T1/20.069
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.197
???
IGC502.165
???
LC50FM5.428
???
LC50DM8.172
???
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 Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???