methiothepin   

GtoPdb Ligand ID: 89

Synonyms: methiothepine
Compound class: Synthetic organic
Comment: The structure of the INN-assigned compound metitepine is a racemic mixture of two enantiomers. The structure shown here does not specifiy stereochemistry and represents the mixture.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 57.08
Molecular weight 356.14
XLogP 4.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C
Isomeric SMILES CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C
InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChI Key RLJFTICUTYVZDG-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel