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| SMILES: | s1cc(nc1N)/C(=N\OCC(=O)[O-])/C(=O)NC1C(N(S(=O)(=O)[O-])C1=O) COC(=O)N |
| InChI: | InChI=1/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-2/b17-7-/t5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=-8.68664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.392 g/mol | logS: -2.46616 | SlogP: -4.553 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0977664 | Sterimol/B1: 3.44774 | Sterimol/B2: 3.49177 | Sterimol/B3: 5.04746 | |||
| Sterimol/B4: 8.40819 | Sterimol/L: 15.1066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.651 | Positive charged surface: 258.539 | Negative charged surface: 328.174 | Volume: 335.375 | |||
| Hydrophobic surface: 200.443 | Hydrophilic surface: 416.208 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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