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| SMILES: | s1ccnc1NC(=O)C[NH+]1CCC(NC(=O)c2ccc(OC)cc2)CC1 |
| InChI: | InChI=1/C18H22N4O3S/c1-25-15-4-2-13(3-5-15)17(24)20-14-6-9-22(10-7-14)12-16(23)21-18-19-8-11-26-18/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,20,24)(H,19,21,23)/p+1 |
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Potential Energy Epot(MMFF94)=47.4382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.473 g/mol | logS: -3.47507 | SlogP: 0.5675 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0432073 | Sterimol/B1: 2.85188 | Sterimol/B2: 3.49521 | Sterimol/B3: 4.61485 | |||
| Sterimol/B4: 6.43717 | Sterimol/L: 22.0894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.918 | Positive charged surface: 460.777 | Negative charged surface: 200.14 | Volume: 354.75 | |||
| Hydrophobic surface: 519.265 | Hydrophilic surface: 141.653 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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