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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1)C(=O)C)c1nc[nH]c1 |
| InChI: | InChI=1/C17H20N4O4S/c1-12(22)13-4-2-6-15(8-13)20-17(23)14-5-3-7-21(10-14)26(24,25)16-9-18-11-19-16/h2,4,6,8-9,11,14H,3,5,7,10H2,1H3,(H,18,19)(H,20,23)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.8729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.437 g/mol | logS: -2.83148 | SlogP: 1.6517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0620096 | Sterimol/B1: 2.79578 | Sterimol/B2: 2.85665 | Sterimol/B3: 4.95266 | |||
| Sterimol/B4: 7.40007 | Sterimol/L: 17.2105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.65 | Positive charged surface: 394.61 | Negative charged surface: 228.041 | Volume: 332.125 | |||
| Hydrophobic surface: 429.592 | Hydrophilic surface: 193.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.