 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)c1cc(OC)c(cc1)C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(F)cc1 |
| InChI: | InChI=1/C24H26FN3O4S/c1-32-21-13-17(33-2)7-8-18(21)22(29)26-16-9-10-28-20(12-16)23(30)27-19(24(28)31)11-14-3-5-15(25)6-4-14/h3-8,13,16,19-20H,9-12H2,1-2H3,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=138.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.553 g/mol | logS: -5.66751 | SlogP: 2.38667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0485131 | Sterimol/B1: 2.484 | Sterimol/B2: 3.26636 | Sterimol/B3: 5.42259 | |||
| Sterimol/B4: 8.22039 | Sterimol/L: 22.0706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.297 | Positive charged surface: 454.336 | Negative charged surface: 295.961 | Volume: 425 | |||
| Hydrophobic surface: 592.671 | Hydrophilic surface: 157.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.