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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(=O)Nc1ccccc1CC |
| InChI: | InChI=1/C18H21N3O4S/c1-2-14-5-3-4-6-16(14)21-18(23)17(22)20-12-11-13-7-9-15(10-8-13)26(19,24)25/h3-10H,2,11-12H2,1H3,(H4,19,20,21,22,23,24,25)/p-1 |
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Potential Energy Epot(MMFF94)=61.2304 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.441 g/mol | logS: -4.5156 | SlogP: 1.51794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0208891 | Sterimol/B1: 2.25 | Sterimol/B2: 2.51827 | Sterimol/B3: 4.11218 | |||
| Sterimol/B4: 7.21744 | Sterimol/L: 20.6801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.22 | Positive charged surface: 347.902 | Negative charged surface: 301.318 | Volume: 344.125 | |||
| Hydrophobic surface: 444.026 | Hydrophilic surface: 205.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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