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| SMILES: | S(=O)(=O)(n1cc(c2c1cccc2)C(=O)NC1CCCCNC1=O)c1ccccc1 |
| InChI: | InChI=1/C21H21N3O4S/c25-20(23-18-11-6-7-13-22-21(18)26)17-14-24(19-12-5-4-10-16(17)19)29(27,28)15-8-2-1-3-9-15/h1-5,8-10,12,14,18H,6-7,11,13H2,(H,22,26)(H,23,25)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.3225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.482 g/mol | logS: -4.68859 | SlogP: 2.2768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0759313 | Sterimol/B1: 2.63024 | Sterimol/B2: 3.13927 | Sterimol/B3: 6.02401 | |||
| Sterimol/B4: 8.39448 | Sterimol/L: 17.828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.539 | Positive charged surface: 351.848 | Negative charged surface: 288.173 | Volume: 367.25 | |||
| Hydrophobic surface: 483.352 | Hydrophilic surface: 162.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.