 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)NC1CCN(CC1)Cc1ccc cc1 |
| InChI: | InChI=1/C29H39N5O3S/c35-26(30-23-13-15-33(16-14-23)18-21-7-3-1-4-8-21)17-24-20-38-29(31-24)32-27(36)19-34(25-11-12-25)28(37)22-9-5-2-6-10-22/h1,3-4,7-8,20,22-23,25H,2,5-6,9-19H2,(H,30,35)(H,31,32,36) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=108.214 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 537.729 g/mol | logS: -6.11051 | SlogP: 4.24257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332324 | Sterimol/B1: 2.75907 | Sterimol/B2: 4.28909 | Sterimol/B3: 5.01707 | |||
| Sterimol/B4: 8.99541 | Sterimol/L: 25.2869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 908.981 | Positive charged surface: 631.632 | Negative charged surface: 277.349 | Volume: 522.875 | |||
| Hydrophobic surface: 748.733 | Hydrophilic surface: 160.248 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
