 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1nc(C(=O)N)c(N)c1C(=O)N(C(C(=O)NCCC(C)C)c1ccc(O)cc1)Cc1cccn c1 |
| InChI: | InChI=1/C24H28N6O4S/c1-14(2)9-11-28-23(33)20(16-5-7-17(31)8-6-16)30(13-15-4-3-10-27-12-15)24(34)21-18(25)19(22(26)32)29-35-21/h3-8,10,12,14,20,31H,9,11,13,25H2,1-2H3,(H2,26,32)(H,28,33)/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=214.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.592 g/mol | logS: -4.05301 | SlogP: 2.8327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056755 | Sterimol/B1: 3.46633 | Sterimol/B2: 3.7249 | Sterimol/B3: 6.67951 | |||
| Sterimol/B4: 7.84619 | Sterimol/L: 20.0862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.695 | Positive charged surface: 520.165 | Negative charged surface: 228.53 | Volume: 445.625 | |||
| Hydrophobic surface: 449.634 | Hydrophilic surface: 299.061 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.