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| SMILES: | S(=O)(=O)([O-])C(Nc1nc(N)ccc1)C(O)C(O)C(O)C(O)CO |
| InChI: | InChI=1/C11H19N3O8S/c12-6-2-1-3-7(13-6)14-11(23(20,21)22)10(19)9(18)8(17)5(16)4-15/h1-3,5,8-11,15-19H,4H2,(H3,12,13,14)(H,20,21,22)/p-1/t5-,8-,9-,10+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.1713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.344 g/mol | logS: 0.7733 | SlogP: -3.6171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665635 | Sterimol/B1: 3.41963 | Sterimol/B2: 4.61165 | Sterimol/B3: 5.24008 | |||
| Sterimol/B4: 5.5091 | Sterimol/L: 15.7648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.723 | Positive charged surface: 318.29 | Negative charged surface: 221.432 | Volume: 280.625 | |||
| Hydrophobic surface: 188.88 | Hydrophilic surface: 350.843 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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