|
Ligand Download |
||
 | ||
| Ligand Name: 4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDROXYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN-2-ONE | ||
| HET ID: RDR | PubChem: 447361 | |
| DrugBank: - | ChEMBL: CHEMBL157813 | |
| Canonical SMILES: OCCn1c(CN2CCN(CC2=O)S(=O)(=O)c2cc3c(s2)cc(cc3)Cl)cc2c1ccnc2 | ||
| Standard InChI: InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2 | ||
| Molecular Formula: C22H21ClN4O4S2 | Mol. Weight: 505.00955 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: False | logP: 3.8864 |
| HBD: 1 | HBA: 9 | TPSA: 132.36 |
| #Bonds: 37 | #Rotatable Bonds: 6 | Shape Complexity: 0.27272728 |
| Stereocomplexity: 0.0 | ||