Ligand |
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| Ligand Name: 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE | ||
| HET ID: XMC | PubChem: 446347 | |
| DrugBank: - | ChEMBL: CHEMBL1236825 | |
| Canonical SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CC(=O)N([C@H](C1)C(=O)N1CCOCC1)CC1CCN(CC1)c1ccncc1 | ||
| Standard InChI: InChI=1S/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1 | ||
| Molecular Formula: C30H34ClN5O5S | Mol. Weight: 612.13947 | Heavy Atoms: 42 |
| Charge: 0 | Is Chiral: True | logP: 3.8246 |
| HBD: 0 | HBA: 10 | TPSA: 111.74 |
| #Bonds: 48 | #Rotatable Bonds: 7 | Shape Complexity: 0.43333334 |
| Stereocomplexity: 0.033333335 | Ligand Type: Small Molecule | |
Binding Affinity |
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