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CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
Optimized 10
CCCC1=N[C@H]2[C@H](O[C@H](CC)[C@@H](O)[C@@H]2O)S1
C11H19NO3S
MolWeight245.11
TPSA62.05
logP1.88
QED0.78
SAscore4.4
Similarity0.8
CCCC1=N[C@@H]2[CH][C@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
C11H18NO4S
MolWeight260.1
TPSA82.28
logP-0.39
QED0.66
SAscore4.89
Similarity0.69
CCCC1=N[C@@H]2[C@H](OC=CSC)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
C14H23NO5S2
MolWeight349.1
TPSA91.51
logP1.03
QED0.62
SAscore5.03
Similarity0.67
CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)SC(C(C)C)=C1
C15H25NO4S
MolWeight315.15
TPSA82.28
logP2.09
QED0.73
SAscore4.65
Similarity0.63
CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)SC(C2CC2)=C1Cl
C15H22ClNO4S
MolWeight347.1
TPSA82.28
logP2.24
QED0.72
SAscore4.6
Similarity0.6
CCCC1=N[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2SC(CCN(C)CC)=N1
C16H29N3O4S
MolWeight359.19
TPSA97.88
logP1.32
QED0.61
SAscore4.65
Similarity0.59
CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2c2ccccc2)S1
C16H21NO3S
MolWeight307.12
TPSA62.05
logP2.29
QED0.89
SAscore4.12
Similarity0.58
CC1C=C2S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C2C1
C12H17NO4S
MolWeight271.09
TPSA82.28
logP0.72
QED0.62
SAscore4.98
Similarity0.54
CCCC1=N[C@H]2C(O[C@H](CO)[C@@H](O)[C@@H]2Oc2ccc(Cl)cc2)S1
C16H20ClNO4S
MolWeight357.08
TPSA71.28
logP2.94
QED0.85
SAscore4.07
Similarity0.54
CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2Oc2ccc(CCC)cc2Cl)S1
C20H28ClNO5S
MolWeight429.14
TPSA91.51
logP3.46
QED0.62
SAscore4.28
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)247.32
???
Molecular Refractivity (MR)61.482
???
Volume216
???
Density1.145
???
pKa8.432
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot3
???
nRing2
???
MaxRing9
???
nHet6
???
fChar0
???
nRig10
???
Flexibility0.3
???
Stereo Centers5
???
TPSA82.28
???
logS-0.333
???
logP-0.261
???
Medicinal Chemistry
QED0.64
???
SAscore4.332
???
SCscore2.804
???
Fsp30.9
???
NPscore0.826
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.401
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB47.006%
???
VD1.67
???
BBB Penetration+
???
Fu43.727%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.428
???
T1/20.196
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.32
???
IGC50-0.464
???
LC50FM3.51
???
LC50DM10.331
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???