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NS(=O)(=O)c1nc2ccc(O)cc2s1
NS(=O)(=O)c1nc2ccc(O)cc2s1
Optimized 10
NS(=O)(=O)c1nc2ccc(Cl)cc2s1
C7H5ClN2O2S2
MolWeight247.95
TPSA73.05
logP2.09
QED0.83
SAscore2.24
Similarity0.73
NS(=O)(=O)c1ncccc1ONS(=O)(=O)c1nc2ccc(O)cc2s1
C12H10N4O6S3
MolWeight401.98
TPSA161.57
logP0.53
QED0.51
SAscore3.1
Similarity0.51
NS(=O)(=O)c1ccc(O)cc1Oc1nc2ccc(O)cc2s1
C13H10N2O5S2
MolWeight338.0
TPSA122.74
logP2.17
QED0.67
SAscore2.54
Similarity0.5
NS(=O)(=O)c1nc2ccc(O)cc2sc1=Nc1ccc(F)cc1
C14H10FN3O3S2
MolWeight351.01
TPSA105.64
logP2.68
QED0.74
SAscore2.73
Similarity0.48
NS(=O)(=O)C1=Nc2ccc(O)cc2SC1
C8H8N2O3S2
MolWeight244.0
TPSA92.75
logP0.68
QED0.71
SAscore3.25
Similarity0.46
NS(=O)(=O)C1=Nc2ccccc2[SH]1Oc1nc2ccc(O)cc2s1
C14H11N3O4S3
MolWeight380.99
TPSA114.87
logP2.1
QED0.47
SAscore4.11
Similarity0.45
C[SH]1C(S(N)(=O)=O)=Nc2ccc(O)cc21
C8H10N2O3S2
MolWeight246.01
TPSA92.75
logP0.88
QED0.46
SAscore4.52
Similarity0.44
CCCc1nc2ccc(Cl)cc2c(=O)c(S(N)(=O)=O)nc2ccc(O)cc2s1
C18H16ClN3O4S2
MolWeight437.03
TPSA123.24
logP3.11
QED0.65
SAscore3.09
Similarity0.4
NS(=O)(=O)C1=Nc2ccc(O)cc2[SH]1O[SH](=O)(O)c1nc2ccc(O)cc2s1
C14H13N3O7S4
MolWeight462.96
TPSA172.4
logP1.55
QED0.25
SAscore4.82
Similarity0.4
CN1C(S(N)(=O)=O)=Nc2ccc(O)cc2S1(=O)=O
C8H9N3O5S2
MolWeight291.0
TPSA130.13
logP-0.31
QED0.65
SAscore3.25
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)229.98
???
Molecular Refractivity (MR)52.66
???
Volume187.35
???
Density1.23
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot1
???
nRing2
???
MaxRing9
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.08
???
Stereo Centers0
???
TPSA93.28
???
logS-2.161
???
logP1.013
???
Medicinal Chemistry
QED0.75
???
SAscore2.39
???
SCscore2.555
???
Fsp30.0
???
NPscore-1.27
???
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 Permeability0.498
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.789%
???
VD0.68
???
BBB Penetration+++
???
Fu41.948%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL3.604
???
T1/20.031
???
Toxicity
hERG Blockers---
???
H-HT---
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.658
???
IGC50-0.318
???
LC50FM3.868
???
LC50DM3.283
???
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 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???