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| SMILES: | S(=O)(=O)([O-])NC1C(OS(=O)(=O)[O-])C(O)C(OC1O)CO |
| InChI: | InChI=1/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5+,6+/m0/s1 |
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Potential Energy Epot(MMFF94)=-25.4422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.282 g/mol | logS: 0.70888 | SlogP: -4.6794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192332 | Sterimol/B1: 2.86611 | Sterimol/B2: 3.3569 | Sterimol/B3: 3.97267 | |||
| Sterimol/B4: 6.63522 | Sterimol/L: 12.0349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 430.91 | Positive charged surface: 164.236 | Negative charged surface: 266.675 | Volume: 215.625 | |||
| Hydrophobic surface: 106.714 | Hydrophilic surface: 324.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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