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| SMILES: | S(OC1C(O)C(O)C(OC1OC)CSS(=O)(=O)[O-])(=O)(=O)C |
| InChI: | InChI=1/C8H16O10S3/c1-16-8-7(18-20(2,11)12)6(10)5(9)4(17-8)3-19-21(13,14)15/h4-10H,3H2,1-2H3,(H,13,14,15)/p-1/t4-,5+,6+,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.0173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.396 g/mol | logS: -1.06191 | SlogP: -2.3823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113653 | Sterimol/B1: 2.18613 | Sterimol/B2: 3.06008 | Sterimol/B3: 4.09387 | |||
| Sterimol/B4: 7.20096 | Sterimol/L: 15.1699 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.508 | Positive charged surface: 242.162 | Negative charged surface: 258.346 | Volume: 262.375 | |||
| Hydrophobic surface: 221.291 | Hydrophilic surface: 279.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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