DS2   

GtoPdb Ligand ID: 4184

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 74.64
Molecular weight 353.04
XLogP 4.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)C(=O)Nc1c(nc2n1cccc2)c1cccs1
Isomeric SMILES Clc1ccc(cc1)C(=O)Nc1c(nc2n1cccc2)c1cccs1
InChI InChI=1S/C18H12ClN3OS/c19-13-8-6-12(7-9-13)18(23)21-17-16(14-4-3-11-24-14)20-15-5-1-2-10-22(15)17/h1-11H,(H,21,23)
InChI Key AZKMWHRDICVYEI-UHFFFAOYSA-N
Ligand mentioned in the following text fields