 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3)cc1 |
| InChI: | InChI=1/C22H21N5O3S/c28-21(8-3-5-16-15-25-20-7-2-1-6-19(16)20)26-17-9-11-18(12-10-17)31(29,30)27-22-23-13-4-14-24-22/h1-2,4,6-7,9-15,25H,3,5,8H2,(H,26,28)(H,23,24,27) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=30.2233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.508 g/mol | logS: -4.95637 | SlogP: 3.72007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.048114 | Sterimol/B1: 2.48631 | Sterimol/B2: 4.13426 | Sterimol/B3: 5.48301 | |||
| Sterimol/B4: 5.97413 | Sterimol/L: 21.7096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.911 | Positive charged surface: 438.741 | Negative charged surface: 277.2 | Volume: 392.25 | |||
| Hydrophobic surface: 514.929 | Hydrophilic surface: 205.982 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.