 |
| Ligand Name:
2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide |
| HET ID: G6X |
PubChem:
44543644
|
| DrugBank: - |
ChEMBL: CHEMBL1232938 |
| Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CCN(C2)CCCCCCN1C(=O)c2c(S1(=O)=O)cccc2 |
| Standard InChI: InChI=1S/C29H34N2O6S/c1-36-23-11-10-20-19-30(17-14-29-13-12-21(32)18-25(29)37-27(23)26(20)29)15-6-2-3-7-16-31-28(33)22-8-4-5-9-24(22)38(31,34)35/h4-5,8-13,21,25,32H,2-3,6-7,14-19H2,1H3/t21-,25-,29-/m0/s1 |
| Molecular Formula: C29H34N2O6S |
Mol. Weight: 538.6551 |
Heavy Atoms: 38 |
| Charge: 0 |
Is Chiral: True |
logP: 4.5822 |
| HBD: 1 |
HBA: 8 |
TPSA: 104.76 |
| #Bonds: 45 |
#Rotatable Bonds: 8 |
Shape Complexity: 0.4827586 |
| Stereocomplexity: 0.10344828 |
Ligand Type: Small Molecule |