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| SMILES: | s1c(nnc1NC(=O)C(NC(=O)NC1CCCCC1)C(C)C)-c1cc(ccc1)C |
| InChI: | InChI=1/C21H29N5O2S/c1-13(2)17(23-20(28)22-16-10-5-4-6-11-16)18(27)24-21-26-25-19(29-21)15-9-7-8-14(3)12-15/h7-9,12-13,16-17H,4-6,10-11H2,1-3H3,(H2,22,23,28)(H,24,26,27)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.1656 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.562 g/mol | logS: -6.90044 | SlogP: 4.10852 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.048848 | Sterimol/B1: 2.44779 | Sterimol/B2: 2.54106 | Sterimol/B3: 5.45956 | |||
| Sterimol/B4: 8.61296 | Sterimol/L: 21.98 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.771 | Positive charged surface: 467.187 | Negative charged surface: 263.584 | Volume: 405.125 | |||
| Hydrophobic surface: 567.1 | Hydrophilic surface: 163.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.