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| SMILES: | S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OC(C(=O)NC2CCCC2)C)=O)c(OC)cc 1 |
| InChI: | InChI=1/C24H28N2O6S/c1-16(23(27)25-18-8-4-5-9-18)32-24(28)20-15-19(11-12-22(20)31-2)33(29,30)26-14-13-17-7-3-6-10-21(17)26/h3,6-7,10-12,15-16,18H,4-5,8-9,13-14H2,1-2H3,(H,25,27)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.562 g/mol | logS: -5.19398 | SlogP: 3.05067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0724057 | Sterimol/B1: 3.24057 | Sterimol/B2: 4.9759 | Sterimol/B3: 5.0609 | |||
| Sterimol/B4: 9.44122 | Sterimol/L: 17.4501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.795 | Positive charged surface: 501.037 | Negative charged surface: 242.758 | Volume: 432.625 | |||
| Hydrophobic surface: 616.484 | Hydrophilic surface: 127.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.