 |
| Ligand Name:
4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide |
| HET ID: 4O5 |
PubChem:
137348270
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: CNC(=O)c1ccc(c(c1)F)N1C=C[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl |
| Standard InChI: InChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1 |
| Molecular Formula: C18H15ClFN3O4S2 |
Mol. Weight: 455.9108 |
Heavy Atoms: 29 |
| Charge: 0 |
Is Chiral: True |
logP: 4.647 |
| HBD: 2 |
HBA: 8 |
TPSA: 132.2 |
| #Bonds: 32 |
#Rotatable Bonds: 7 |
Shape Complexity: 0.11111111 |
| Stereocomplexity: 0.055555556 |
Ligand Type: Small Molecule |