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| 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 |
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Potential Energy Epot(MMFF94)=22.9703 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: 0.103088 | Sterimol/B1: 2.71257 | Sterimol/B2: 2.96954 | Sterimol/B3: 3.01359 | |||
| Sterimol/B4: 5.76128 | Sterimol/L: 12.3706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 380.742 | Positive charged surface: 151.988 | Negative charged surface: 228.754 | Volume: 171.125 | |||
| Hydrophobic surface: 90.0396 | Hydrophilic surface: 290.7024 | |||||
| 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 | ||||
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