 |
| 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 |
Ligand Type: Small Molecule |