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| SMILES: | s1cc(nc1N)/C(=N\OC(C(=O)[O-])(C)C)/C(=O)NC1C(N(S(=O)(=O)[O-] )C1=O)C |
| InChI: | InChI=1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=31.2739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.422 g/mol | logS: -3.09241 | SlogP: -2.8498 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0969531 | Sterimol/B1: 2.14557 | Sterimol/B2: 3.82547 | Sterimol/B3: 5.88028 | |||
| Sterimol/B4: 7.68154 | Sterimol/L: 15.8905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.038 | Positive charged surface: 249.812 | Negative charged surface: 334.235 | Volume: 334.125 | |||
| Hydrophobic surface: 245.804 | Hydrophilic surface: 373.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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