 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(OC1C(O)CC(OC1O)C(=O)[O-])(=O)(=O)[O-] |
| InChI: | InChI=1/C6H10O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h2-4,6-7,10H,1H2,(H,8,9)(H,11,12,13)/p-2/t2-,3+,4+,6+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 256.187 g/mol | logS: -0.16236 | SlogP: -3.9501 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.3022 | Sterimol/B1: 2.52864 | Sterimol/B2: 3.54922 | Sterimol/B3: 4.12172 | |||
| Sterimol/B4: 5.3086 | Sterimol/L: 11.2488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 381.106 | Positive charged surface: 151.931 | Negative charged surface: 229.175 | Volume: 170.625 | |||
| Hydrophobic surface: 83.3159 | Hydrophilic surface: 297.7901 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
