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| SMILES: | S(=O)(=O)(N1CCN(CC1)CC(=O)NC(=O)NC1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C19H28N4O4S/c24-18(21-19(25)20-16-7-3-1-4-8-16)15-22-11-13-23(14-12-22)28(26,27)17-9-5-2-6-10-17/h2,5-6,9-10,16H,1,3-4,7-8,11-15H2,(H2,20,21,24,25) |
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Potential Energy Epot(MMFF94)=65.7267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.523 g/mol | logS: -3.21741 | SlogP: 1.1514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0371332 | Sterimol/B1: 2.78394 | Sterimol/B2: 2.87361 | Sterimol/B3: 4.98179 | |||
| Sterimol/B4: 6.88308 | Sterimol/L: 20.8586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.28 | Positive charged surface: 480.389 | Negative charged surface: 206.891 | Volume: 378.25 | |||
| Hydrophobic surface: 542.959 | Hydrophilic surface: 144.321 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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Ions/Tautomers related molecules
