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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNc1cc(nc2nc(cnc12)C)N |
| InChI: | InChI=1/C16H18N6O2S/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,(H2,18,23,24)(H3,17,19,21,22) |
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Potential Energy Epot(MMFF94)=72.4382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.426 g/mol | logS: -3.33353 | SlogP: 1.21739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0322778 | Sterimol/B1: 3.03221 | Sterimol/B2: 3.61051 | Sterimol/B3: 3.62804 | |||
| Sterimol/B4: 7.17492 | Sterimol/L: 19.7195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.933 | Positive charged surface: 392.783 | Negative charged surface: 220.15 | Volume: 318.75 | |||
| Hydrophobic surface: 333.974 | Hydrophilic surface: 278.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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