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| SMILES: | S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C22H28N2O4S/c1-16-7-4-5-10-21(16)23-22(25)17-8-6-9-20(15-17)29(26,27)24(2)18-11-13-19(28-3)14-12-18/h6,8-9,11-16,21H,4-5,7,10H2,1-3H3,(H,23,25)/t16-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.5544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.542 g/mol | logS: -4.99172 | SlogP: 3.8288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0792426 | Sterimol/B1: 2.03115 | Sterimol/B2: 4.66548 | Sterimol/B3: 4.85685 | |||
| Sterimol/B4: 6.39891 | Sterimol/L: 19.2741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.659 | Positive charged surface: 465.776 | Negative charged surface: 224.883 | Volume: 395.625 | |||
| Hydrophobic surface: 581.993 | Hydrophilic surface: 108.666 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.