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| SMILES: | S(=O)(=O)(NC)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C18H20N2O3S/c1-19-24(22,23)15-9-4-8-14(12-15)18(21)20-17-11-5-7-13-6-2-3-10-16(13)17/h2-4,6,8-10,12,17,19H,5,7,11H2,1H3,(H,20,21)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.1177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.435 g/mol | logS: -4.03775 | SlogP: 2.49757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0673133 | Sterimol/B1: 3.20247 | Sterimol/B2: 3.75154 | Sterimol/B3: 4.12681 | |||
| Sterimol/B4: 6.64163 | Sterimol/L: 15.6856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.854 | Positive charged surface: 350.431 | Negative charged surface: 224.423 | Volume: 318.125 | |||
| Hydrophobic surface: 456.334 | Hydrophilic surface: 118.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.