 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Cc1ccc(F)cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O- ] |
| InChI: | InChI=1/C17H22FN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t12-,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=57.7572 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.434 g/mol | logS: -3.25368 | SlogP: -3.1832 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754513 | Sterimol/B1: 2.44758 | Sterimol/B2: 3.82192 | Sterimol/B3: 5.19216 | |||
| Sterimol/B4: 11.1 | Sterimol/L: 17.6332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.991 | Positive charged surface: 394.936 | Negative charged surface: 317.055 | Volume: 358.5 | |||
| Hydrophobic surface: 368.633 | Hydrophilic surface: 343.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
|
