 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2n(nc(c2cc1C(=O)NC(C([NH+]1CCCC1)c1sccc1)C)C)-c1ccccc1 |
| InChI: | InChI=1/C24H26N4OS2/c1-16-19-15-21(31-24(19)28(26-16)18-9-4-3-5-10-18)23(29)25-17(2)22(20-11-8-14-30-20)27-12-6-7-13-27/h3-5,8-11,14-15,17,22H,6-7,12-13H2,1-2H3,(H,25,29)/p+1/t17-,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=88.7279 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.639 g/mol | logS: -6.74382 | SlogP: 4.09072 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110304 | Sterimol/B1: 2.0469 | Sterimol/B2: 4.94012 | Sterimol/B3: 5.4761 | |||
| Sterimol/B4: 9.86214 | Sterimol/L: 18.7095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.076 | Positive charged surface: 430.421 | Negative charged surface: 292.488 | Volume: 437.125 | |||
| Hydrophobic surface: 656.569 | Hydrophilic surface: 71.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
|
