Ligand id: 6527


Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 7
Rotatable bonds 20
Topological polar surface area 245.37
Molecular weight 502.19
XLogP -2.51
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

1. Newton AS, Glória PM, Gonçalves LM, dos Santos DJ, Moreira R, Guedes RC, Santos MM. (2010)
Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study.
Eur J Med Chem, 45 (9): 3858-63. [PMID:20541849]