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| SMILES: | S(=O)(=O)([O-])NC(C([O-])C(OC1OC(=CC(O)C1OS(=O)(=O)[O-])C(=O )[O-])C(O)CO)C=O |
| InChI: | InChI=1/C12H18NO16S2/c14-2-4(13-30(21,22)23)8(18)9(6(17)3-15)28-12-10(29-31(24,25)26)5(16)1-7(27-12)11(19)20/h1-2,4-6,8-10,12-13,15-17H,3H2,(H,19,20)(H,21,22,23)(H,24,25,26)/q-1/p-3/t4-,5-,6-,8-,9+,10-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=48.9208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.375 g/mol | logS: -0.04117 | SlogP: -6.6624 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.272566 | Sterimol/B1: 3.50907 | Sterimol/B2: 5.94208 | Sterimol/B3: 6.15961 | |||
| Sterimol/B4: 6.17156 | Sterimol/L: 13.2229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.367 | Positive charged surface: 211.199 | Negative charged surface: 415.168 | Volume: 337.5 | |||
| Hydrophobic surface: 124.498 | Hydrophilic surface: 501.869 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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