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| SMILES: | S(\C(=N\OS(=O)(=O)[O-])\CCc1ccccc1)C1OC(CO)C(O)C(O)C1O |
| InChI: | InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12+,13+,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.455 g/mol | logS: -2.47461 | SlogP: -1.05743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176257 | Sterimol/B1: 2.30021 | Sterimol/B2: 4.27833 | Sterimol/B3: 4.7613 | |||
| Sterimol/B4: 9.33799 | Sterimol/L: 14.999 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.914 | Positive charged surface: 312.896 | Negative charged surface: 317.018 | Volume: 341.875 | |||
| Hydrophobic surface: 348.576 | Hydrophilic surface: 281.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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