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| SMILES: | S(Cc1cc([N+](=O)[O-])ccc1O)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O- ])N |
| InChI: | InChI=1/C17H17N6O7S/c18-17-20-14-11(19-6-22(14)16-13(27)12(26)10(4-24)30-16)15(21-17)31-5-7-3-8(23(28)29)1-2-9(7)25/h1-3,6,10,12-13,16,24-26H,4-5H2,(H2,18,20,21)/q-1/t10-,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.6198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.424 g/mol | logS: -4.85352 | SlogP: 0.7262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.049373 | Sterimol/B1: 3.44922 | Sterimol/B2: 3.68709 | Sterimol/B3: 4.80476 | |||
| Sterimol/B4: 7.02671 | Sterimol/L: 20.0243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.54 | Positive charged surface: 378.978 | Negative charged surface: 285.562 | Volume: 361 | |||
| Hydrophobic surface: 288.282 | Hydrophilic surface: 376.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | ||||
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