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| SMILES: | Brc1cc(F)c(NC(=O)C[NH+](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)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.5861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.337 g/mol | logS: -3.8074 | SlogP: -0.2652 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638364 | Sterimol/B1: 2.44375 | Sterimol/B2: 3.05101 | Sterimol/B3: 4.18299 | |||
| Sterimol/B4: 9.86989 | Sterimol/L: 18.9532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.451 | Positive charged surface: 356.51 | Negative charged surface: 313.941 | Volume: 360.875 | |||
| Hydrophobic surface: 487.724 | Hydrophilic surface: 182.727 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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