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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C24H26N2O3S/c1-18(19-8-3-2-4-9-19)25-24(27)22-12-7-15-26(17-22)30(28,29)23-14-13-20-10-5-6-11-21(20)16-23/h2-6,8-11,13-14,16,18,22H,7,12,15,17H2,1H3,(H,25,27)/t18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.5614 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.549 g/mol | logS: -5.75286 | SlogP: 4.2134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055746 | Sterimol/B1: 2.42462 | Sterimol/B2: 3.32831 | Sterimol/B3: 5.50293 | |||
| Sterimol/B4: 7.2017 | Sterimol/L: 20.7844 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.473 | Positive charged surface: 398.439 | Negative charged surface: 294.743 | Volume: 404.875 | |||
| Hydrophobic surface: 602.027 | Hydrophilic surface: 101.446 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.