 |
| Ligand Name:
2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE |
| HET ID: E18 |
PubChem:
44157894,
72199470
|
| DrugBank: - |
ChEMBL: CHEMBL1232437 |
| Canonical SMILES: C[NH+](C)CCSC(=NOS(=O)(=O)[O-])CC1=CC=CC=C1 |
| Standard InChI: InChI=1S/C12H18N2O4S2/c1-14(2)8-9-19-12(13-18-20(15,16)17)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16,17) |
| Molecular Formula: C12H18N2O4S2 |
Mol. Weight: 318.41232 |
Heavy Atoms: 20 |
| Charge: 0 |
Is Chiral: False |
logP: 0.9779 |
| HBD: 1 |
HBA: 6 |
TPSA: 116.91 |
| #Bonds: 21 |
#Rotatable Bonds: 8 |
Shape Complexity: 0.41666666 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |