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| SMILES: | S1CC(NC1C(O)C(O)C(O)C(O)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H15NO8S/c11-3(4(12)6(14)9(17)18)5(13)7-10-2(1-19-7)8(15)16/h2-7,10-14H,1H2,(H,15,16)(H,17,18)/p-2/t2-,3-,4+,5-,6+,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.268 g/mol | logS: -0.08135 | SlogP: -6.0391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584481 | Sterimol/B1: 2.5111 | Sterimol/B2: 2.63334 | Sterimol/B3: 4.05086 | |||
| Sterimol/B4: 5.15174 | Sterimol/L: 14.5082 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 444.118 | Positive charged surface: 229.753 | Negative charged surface: 214.366 | Volume: 226 | |||
| Hydrophobic surface: 139.831 | Hydrophilic surface: 304.287 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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