 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C(c1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CCC([NH3+])C(=O) [O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C29H30FN3O6S/c30-22-13-11-21(12-14-22)29(19-7-3-1-4-8-19,20-9-5-2-6-10-20)40-18-24(27(37)32-17-26(35)36)33-25(34)16-15-23(31)28(38)39/h1-14,23-24H,15-18,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/p-1/t23-,24+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=125.183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 566.63 g/mol | logS: -6.78948 | SlogP: -0.3462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196186 | Sterimol/B1: 3.69632 | Sterimol/B2: 6.86269 | Sterimol/B3: 7.39308 | |||
| Sterimol/B4: 9.433 | Sterimol/L: 17.6954 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 854.326 | Positive charged surface: 471.14 | Negative charged surface: 383.186 | Volume: 522.125 | |||
| Hydrophobic surface: 542.759 | Hydrophilic surface: 311.567 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
|
