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| SMILES: | s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)Nc1cc(ccc1)C |
| InChI: | InChI=1/C18H21N3O4S2/c1-13-5-2-6-14(11-13)20-18(23)17(22)19-12-15-7-3-9-21(15)27(24,25)16-8-4-10-26-16/h2,4-6,8,10-11,15H,3,7,9,12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.3163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.515 g/mol | logS: -4.45875 | SlogP: 1.96452 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0336412 | Sterimol/B1: 3.62097 | Sterimol/B2: 3.76368 | Sterimol/B3: 4.73622 | |||
| Sterimol/B4: 6.68486 | Sterimol/L: 18.2014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.086 | Positive charged surface: 370.386 | Negative charged surface: 283.7 | Volume: 357 | |||
| Hydrophobic surface: 508.228 | Hydrophilic surface: 145.858 | |||||
| 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.