SF-11   Click here for help

GtoPdb Ligand ID: 6404

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 86.37
Molecular weight 413.06
XLogP 5.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)S(=O)(=O)n1nccc1c1c(C)onc1c1ccc(cc1)Cl
Isomeric SMILES Cc1ccc(cc1)S(=O)(=O)n1nccc1c1c(C)onc1c1ccc(cc1)Cl
InChI InChI=1S/C20H16ClN3O3S/c1-13-3-9-17(10-4-13)28(25,26)24-18(11-12-22-24)19-14(2)27-23-20(19)15-5-7-16(21)8-6-15/h3-12H,1-2H3
InChI Key WFFKVDICECGSHN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-chlorophenyl)-5-methyl-4-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-1,2-oxazole
Database Links Click here for help
ChEMBL Ligand CHEMBL548708
GtoPdb PubChem SID 178103020
PubChem CID 2745583
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