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| SMILES: | S(=O)(=O)(NCC(=O)N(CC1OCCC1)CC(=O)NCc1ccccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C23H29N3O5S/c1-18-9-11-21(12-10-18)32(29,30)25-15-23(28)26(16-20-8-5-13-31-20)17-22(27)24-14-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,25H,5,8,13-17H2,1H3,(H,24,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.0107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.567 g/mol | logS: -4.39885 | SlogP: 1.86372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.097 | Sterimol/B1: 2.34621 | Sterimol/B2: 2.82881 | Sterimol/B3: 7.79314 | |||
| Sterimol/B4: 9.59595 | Sterimol/L: 20.5638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.102 | Positive charged surface: 470.521 | Negative charged surface: 288.581 | Volume: 432.25 | |||
| Hydrophobic surface: 603.114 | Hydrophilic surface: 155.988 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.