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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cccc(C)c1C)c1nc[nH]c1 |
| InChI: | InChI=1/C17H22N4O3S/c1-12-5-3-7-15(13(12)2)20-17(22)14-6-4-8-21(10-14)25(23,24)16-9-18-11-19-16/h3,5,7,9,11,14H,4,6,8,10H2,1-2H3,(H,18,19)(H,20,22)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.9228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.454 g/mol | logS: -3.1536 | SlogP: 2.06594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120214 | Sterimol/B1: 3.99614 | Sterimol/B2: 4.68259 | Sterimol/B3: 4.69087 | |||
| Sterimol/B4: 4.78 | Sterimol/L: 16.2173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.006 | Positive charged surface: 383.09 | Negative charged surface: 206.917 | Volume: 328.875 | |||
| Hydrophobic surface: 445.275 | Hydrophilic surface: 144.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.