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| SMILES: | Brc1cc(F)c(NC(=O)CN(CC(=O)NC2CCS(=O)(=O)C2)CC)cc1 |
| InChI: | InChI=1/C16H21BrFN3O4S/c1-2-21(8-15(22)19-12-5-6-26(24,25)10-12)9-16(23)20-14-4-3-11(17)7-13(14)18/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,22)(H,20,23)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.3217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.329 g/mol | logS: -3.83179 | SlogP: 1.1519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690276 | Sterimol/B1: 2.37248 | Sterimol/B2: 3.51414 | Sterimol/B3: 4.49624 | |||
| Sterimol/B4: 9.37802 | Sterimol/L: 19.2268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.826 | Positive charged surface: 349.798 | Negative charged surface: 314.027 | Volume: 355.5 | |||
| Hydrophobic surface: 496.322 | Hydrophilic surface: 167.504 | |||||
| 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
