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| SMILES: | s1cccc1C(=O)Nc1cc(CN(C(=O)C2CC2)CC2OCCC2)c(N(C)C)cc1 |
| InChI: | InChI=1/C23H29N3O3S/c1-25(2)20-10-9-18(24-22(27)21-6-4-12-30-21)13-17(20)14-26(23(28)16-7-8-16)15-19-5-3-11-29-19/h4,6,9-10,12-13,16,19H,3,5,7-8,11,14-15H2,1-2H3,(H,24,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=163.263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.569 g/mol | logS: -4.13297 | SlogP: 4.2504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0578108 | Sterimol/B1: 2.09538 | Sterimol/B2: 2.76324 | Sterimol/B3: 4.20664 | |||
| Sterimol/B4: 11.2316 | Sterimol/L: 18.0524 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.006 | Positive charged surface: 459.366 | Negative charged surface: 231.64 | Volume: 417.125 | |||
| Hydrophobic surface: 589.989 | Hydrophilic surface: 101.017 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.