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| SMILES: | S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC=C)c1cc(ccc1C)C |
| InChI: | InChI=1/C18H25N3O5S/c1-4-8-19-17(22)18(23)20-12-16-21(9-5-10-26-16)27(24,25)15-11-13(2)6-7-14(15)3/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3,(H,19,22)(H,20,23)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.8178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.48 g/mol | logS: -3.14818 | SlogP: 0.45894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0855699 | Sterimol/B1: 2.52736 | Sterimol/B2: 4.10723 | Sterimol/B3: 4.29738 | |||
| Sterimol/B4: 9.32327 | Sterimol/L: 16.6726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.915 | Positive charged surface: 404.383 | Negative charged surface: 226.532 | Volume: 360.125 | |||
| Hydrophobic surface: 431.794 | Hydrophilic surface: 199.121 | |||||
| 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.