 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CC(=O)NC1CC(N(CC1)C(=O)C1NCCC1)C(=O)NC(Cc1ccc(F)cc1)C (=O)N |
| InChI: | InChI=1/C26H32FN5O4S/c27-17-7-5-16(6-8-17)13-21(24(28)34)31-25(35)22-14-18(30-23(33)15-19-3-2-12-37-19)9-11-32(22)26(36)20-4-1-10-29-20/h2-3,5-8,12,18,20-22,29H,1,4,9-11,13-15H2,(H2,28,34)(H,30,33)(H,31,35)/t18-,20+,21-,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=148.334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 529.637 g/mol | logS: -4.91291 | SlogP: 0.87024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151714 | Sterimol/B1: 4.16827 | Sterimol/B2: 5.48177 | Sterimol/B3: 5.97104 | |||
| Sterimol/B4: 7.74517 | Sterimol/L: 19.166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.449 | Positive charged surface: 483.633 | Negative charged surface: 301.816 | Volume: 483 | |||
| Hydrophobic surface: 618.556 | Hydrophilic surface: 166.893 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
