 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCS)C(=O)[O-])c1ccc(F)cc1 |
| InChI: | InChI=1/C16H21FN2O5S2/c17-12-3-5-13(6-4-12)26(23,24)19-8-1-2-11(10-19)15(20)18-14(7-9-25)16(21)22/h3-6,11,14,25H,1-2,7-10H2,(H,18,20)(H,21,22)/p-1/t11-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=28.5035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.475 g/mol | logS: -3.52137 | SlogP: -0.219 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.226417 | Sterimol/B1: 2.50721 | Sterimol/B2: 4.62426 | Sterimol/B3: 5.12531 | |||
| Sterimol/B4: 7.87005 | Sterimol/L: 13.5885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.814 | Positive charged surface: 303.192 | Negative charged surface: 301.621 | Volume: 340.125 | |||
| Hydrophobic surface: 374.305 | Hydrophilic surface: 230.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
|
