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| SMILES: | S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C( O)C1[O-] |
| InChI: | InChI=1/C20H18N7O6S/c21-16-12-13-18(24-8-25-19(13)34-6-9-1-3-10(4-2-9)27(31)32)26(17(12)23-7-22-16)20-15(30)14(29)11(5-28)33-20/h1-4,7-8,11,14-15,20,28-29H,5-6H2,(H2,21,22,23)/q-1/t11-,14+,15+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.6326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.473 g/mol | logS: -6.78179 | SlogP: 1.5688 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543717 | Sterimol/B1: 3.02412 | Sterimol/B2: 3.44696 | Sterimol/B3: 5.64559 | |||
| Sterimol/B4: 8.02997 | Sterimol/L: 20.3505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708 | Positive charged surface: 415.218 | Negative charged surface: 281.528 | Volume: 397.375 | |||
| Hydrophobic surface: 336.637 | Hydrophilic surface: 371.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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