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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1cc(nc2nc(cnc12)C)N |
| InChI: | InChI=1/C16H17N6O2S/c1-10-9-20-15-13(8-14(17)22-16(15)21-10)19-7-6-11-2-4-12(5-3-11)25(18,23)24/h2-5,8-9H,6-7H2,1H3,(H4-,17,18,19,21,22,23,24)/q-1 |
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Potential Energy Epot(MMFF94)=88.1498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.418 g/mol | logS: -3.35792 | SlogP: 1.54159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0350298 | Sterimol/B1: 2.81884 | Sterimol/B2: 3.58135 | Sterimol/B3: 3.7095 | |||
| Sterimol/B4: 7.65291 | Sterimol/L: 19.6207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.536 | Positive charged surface: 370.012 | Negative charged surface: 248.524 | Volume: 319.125 | |||
| Hydrophobic surface: 365.887 | Hydrophilic surface: 252.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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