 |
| Ligand Name:
1-methylethyl 1-thio-beta-D-galactopyranoside |
| HET ID: IPT |
PubChem:
656894
|
| DrugBank: DB01862 |
ChEMBL: CHEMBL1233651 |
| Canonical SMILES: OC[C@H]1O[C@@H](SC(C)C)[C@@H]([C@H]([C@H]1O)O)O |
| Standard InChI: InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 |
| Molecular Formula: C9H18O5S |
Mol. Weight: 238.30122 |
Heavy Atoms: 15 |
| Charge: 0 |
Is Chiral: True |
logP: -1.0721 |
| HBD: 4 |
HBA: 6 |
TPSA: 115.45 |
| #Bonds: 20 |
#Rotatable Bonds: 3 |
Shape Complexity: 1.0 |
| Stereocomplexity: 0.5555556 |
Ligand Type: Small Molecule |