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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/C11H18N3O8S/c12-6-2-1-3-7(13-6)14-11(23(20,21)22)10(19)9(18)8(17)5(16)4-15/h1-3,5,8-11,15-18H,4H2,(H3,12,13,14)(H,20,21,22)/q-1/p-1/t5-,8-,9-,10+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.9851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.336 g/mol | logS: 0.70178 | SlogP: -3.1789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555184 | Sterimol/B1: 2.58129 | Sterimol/B2: 3.31226 | Sterimol/B3: 4.4937 | |||
| Sterimol/B4: 5.47344 | Sterimol/L: 17.2442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.895 | Positive charged surface: 286.393 | Negative charged surface: 236.501 | Volume: 275.5 | |||
| Hydrophobic surface: 200.159 | Hydrophilic surface: 322.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 4 | 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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