bithionol   Click here for help

GtoPdb Ligand ID: 2338

Synonyms: Inh 2 [PMID: 32284327]
PDB Ligand
Compound class: Synthetic organic
Comment: Bithionol is an antibacterial, anthelmintic, and algaecide. Reported to inhibit N-Acyl-phosphatidylethanolamine phospholipase D (NAPE-PLD) activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 65.76
Molecular weight 353.88
XLogP 5.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
Isomeric SMILES Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
InChI Key JFIOVJDNOJYLKP-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel