 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.5857 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: 0.0637699 | Sterimol/B1: 2.44367 | Sterimol/B2: 3.05159 | Sterimol/B3: 4.18043 | |||
| Sterimol/B4: 9.87009 | Sterimol/L: 18.9582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.099 | Positive charged surface: 359.745 | Negative charged surface: 314.354 | Volume: 361.375 | |||
| Hydrophobic surface: 493.996 | Hydrophilic surface: 180.103 | |||||
| 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 | ||||
|
