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| SMILES: | s1ccnc1NC(=O)c1ccc(cc1)C\N=C\1/C(N2CCC(CC2)C)C(=O)C/1=O |
| InChI: | InChI=1/C21H22N4O3S/c1-13-6-9-25(10-7-13)17-16(18(26)19(17)27)23-12-14-2-4-15(5-3-14)20(28)24-21-22-8-11-29-21/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3,(H,22,24,28)/b23-16+/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=118.065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.498 g/mol | logS: -5.20472 | SlogP: 2.8551 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0385041 | Sterimol/B1: 2.55659 | Sterimol/B2: 2.66027 | Sterimol/B3: 5.91817 | |||
| Sterimol/B4: 7.15783 | Sterimol/L: 21.711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.742 | Positive charged surface: 392.294 | Negative charged surface: 277.548 | Volume: 378.5 | |||
| Hydrophobic surface: 467.278 | Hydrophilic surface: 208.464 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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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