DS1   

GtoPdb Ligand ID: 4183

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 508.86
XLogP 6.58
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)C(=O)Nc1c(nc2n1cc(Br)cc2Br)c1cccs1
Isomeric SMILES Clc1ccc(cc1)C(=O)Nc1c(nc2n1cc(Br)cc2Br)c1cccs1
InChI InChI=1S/C18H10Br2ClN3OS/c19-11-8-13(20)16-22-15(14-2-1-7-26-14)17(24(16)9-11)23-18(25)10-3-5-12(21)6-4-10/h1-9H,(H,23,25)
InChI Key MEWSBNIVOLYKGU-UHFFFAOYSA-N