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| SMILES: | s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)C(C)C)C1CC1 |
| InChI: | InChI=1/C25H32N2O2S/c1-17(2)18-9-11-19(12-10-18)24(25(29)26-20-6-3-4-7-20)27(21-13-14-21)23(28)16-22-8-5-15-30-22/h5,8-12,15,17,20-21,24H,3-4,6-7,13-14,16H2,1-2H3,(H,26,29)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=139.014 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.609 g/mol | logS: -6.24629 | SlogP: 5.30057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.213609 | Sterimol/B1: 2.27156 | Sterimol/B2: 3.24785 | Sterimol/B3: 6.34143 | |||
| Sterimol/B4: 11.7978 | Sterimol/L: 16.3201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.656 | Positive charged surface: 464.071 | Negative charged surface: 264.584 | Volume: 431.125 | |||
| Hydrophobic surface: 621.294 | Hydrophilic surface: 107.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.