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| SMILES: | s1cccc1S(=O)(=O)CCC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C17H19NO3S2/c19-16(10-12-23(20,21)17-9-4-11-22-17)18-15-8-3-6-13-5-1-2-7-14(13)15/h1-2,4-5,7,9,11,15H,3,6,8,10,12H2,(H,18,19)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.7772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.475 g/mol | logS: -4.21383 | SlogP: 3.20117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0469447 | Sterimol/B1: 2.49512 | Sterimol/B2: 3.5344 | Sterimol/B3: 4.07035 | |||
| Sterimol/B4: 7.50362 | Sterimol/L: 16.8731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.681 | Positive charged surface: 309.473 | Negative charged surface: 280.208 | Volume: 314.875 | |||
| Hydrophobic surface: 494.221 | Hydrophilic surface: 95.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.