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| SMILES: | s1c2CCCCc2cc1C(=O)N(CC1OCCC1)CC(=O)Nc1cccc(C)c1C |
| InChI: | InChI=1/C24H30N2O3S/c1-16-7-5-10-20(17(16)2)25-23(27)15-26(14-19-9-6-12-29-19)24(28)22-13-18-8-3-4-11-21(18)30-22/h5,7,10,13,19H,3-4,6,8-9,11-12,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=153.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.581 g/mol | logS: -5.64634 | SlogP: 4.50358 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0961332 | Sterimol/B1: 2.26708 | Sterimol/B2: 3.72708 | Sterimol/B3: 4.69199 | |||
| Sterimol/B4: 12.1224 | Sterimol/L: 16.5492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.279 | Positive charged surface: 513.842 | Negative charged surface: 195.437 | Volume: 410.125 | |||
| Hydrophobic surface: 651.45 | Hydrophilic surface: 57.829 | |||||
| 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.