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| SMILES: | S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCC(C)C1C)Cc1ccccc1 |
| InChI: | InChI=1/C24H28N2O2S/c1-16-7-6-10-20(17(16)2)25-24(28)19-11-12-22-21(13-19)26(23(27)15-29-22)14-18-8-4-3-5-9-18/h3-5,8-9,11-13,16-17,20H,6-7,10,14-15H2,1-2H3,(H,25,28)/t16-,17-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=112.348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.566 g/mol | logS: -6.75338 | SlogP: 5.1464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834525 | Sterimol/B1: 2.75371 | Sterimol/B2: 4.49563 | Sterimol/B3: 5.65228 | |||
| Sterimol/B4: 6.68004 | Sterimol/L: 17.5821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.864 | Positive charged surface: 412.265 | Negative charged surface: 257.6 | Volume: 399 | |||
| Hydrophobic surface: 524.459 | Hydrophilic surface: 145.405 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.