 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1ccnc1NC(=O)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)CC(C)C |
| InChI: | InChI=1/C21H31N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h3-4,13-17H,5-12H2,1-2H3,(H,23,25)(H,22,24,26)/t14-,15+,16-,17-,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=99.0892 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.564 g/mol | logS: -7.33032 | SlogP: 4.219 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0819056 | Sterimol/B1: 2.94549 | Sterimol/B2: 3.21963 | Sterimol/B3: 4.95947 | |||
| Sterimol/B4: 7.14927 | Sterimol/L: 18.1899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.819 | Positive charged surface: 462.5 | Negative charged surface: 173.319 | Volume: 376.875 | |||
| Hydrophobic surface: 517.258 | Hydrophilic surface: 118.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.