 |
| Ligand Name:
4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE |
| HET ID: RRR |
PubChem:
447360
|
| DrugBank: DB08488 |
ChEMBL: CHEMBL1235734 |
| Canonical SMILES: O=C1CN(CCN1Cc1cc2c([nH]1)ccnc2)S(=O)(=O)/C=C/c1ccc(s1)Cl |
| Standard InChI: InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+ |
| Molecular Formula: C18H17ClN4O3S2 |
Mol. Weight: 436.93558 |
Heavy Atoms: 28 |
| Charge: 0 |
Is Chiral: False |
logP: 3.8793 |
| HBD: 1 |
HBA: 7 |
TPSA: 122.99 |
| #Bonds: 32 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.22222222 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |