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| SMILES: | S(Cc1ccccc1[N+](=O)[O-])c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C17H17N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-3-1-2-4-9(8)23(27)28/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,18,20,21)/q-1/t10-,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.425 g/mol | logS: -5.21547 | SlogP: 1.0206 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0523481 | Sterimol/B1: 2.28586 | Sterimol/B2: 2.69385 | Sterimol/B3: 5.43989 | |||
| Sterimol/B4: 7.89307 | Sterimol/L: 18.7997 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.962 | Positive charged surface: 379.392 | Negative charged surface: 276.57 | Volume: 358.125 | |||
| Hydrophobic surface: 320.806 | Hydrophilic surface: 335.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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