VU0240551   Click here for help

GtoPdb Ligand ID: 4665

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 121.31
Molecular weight 342.06
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C(Nc1scc(n1)C)CSc1ccc(nn1)c1ccccc1
Isomeric SMILES O=C(Nc1scc(n1)C)CSc1ccc(nn1)c1ccccc1
InChI InChI=1S/C16H14N4OS2/c1-11-9-23-16(17-11)18-14(21)10-22-15-8-7-13(19-20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18,21)
InChI Key WJRWSLORVIHRNX-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel