 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(nc1-c1cccnc1)CCNC(=O)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H21N3O3S/c22-16(14-5-1-2-6-15(14)18(23)24)20-9-7-13-11-25-17(21-13)12-4-3-8-19-10-12/h3-4,8,10-11,14-15H,1-2,5-7,9H2,(H,20,22)(H,23,24)/p-1/t14-,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.1185 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.442 g/mol | logS: -3.39462 | SlogP: 1.42007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454318 | Sterimol/B1: 3.16808 | Sterimol/B2: 3.6331 | Sterimol/B3: 4.12253 | |||
| Sterimol/B4: 6.37489 | Sterimol/L: 17.757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.208 | Positive charged surface: 403.886 | Negative charged surface: 210.322 | Volume: 332.625 | |||
| Hydrophobic surface: 492.548 | Hydrophilic surface: 121.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
