L-748337   Click here for help

GtoPdb Ligand ID: 3932

Synonyms: L 748337 | L-748,337
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 125.14
Molecular weight 497.2
XLogP 2.84
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1cccc(c1)CNC(=O)C)CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
Isomeric SMILES O[C@H](COc1cccc(c1)CNC(=O)C)CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI InChI=1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)/t24-/m0/s1
InChI Key AWIONHVPTYTSHZ-DEOSSOPVSA-N