compound 5 [PMID: 18754614]   Click here for help

GtoPdb Ligand ID: 3081

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 1
Rotatable bonds 2
Topological polar surface area 60.94
Molecular weight 275.1
XLogP 1.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCOC(C1)(O)c1ccc(cc1)c1cccs1
Isomeric SMILES CN1CCOC(C1)(O)c1ccc(cc1)c1cccs1
InChI InChI=1S/C15H17NO2S/c1-16-8-9-18-15(17,11-16)13-6-4-12(5-7-13)14-3-2-10-19-14/h2-7,10,17H,8-9,11H2,1H3
InChI Key KXFMAIULBLABNA-UHFFFAOYSA-N