 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(CCCC2)c(C(=O)NC)c1NC(=O)c1n[nH]c(c1)-c1ccccc1O |
| InChI: | InChI=1/C20H20N4O3S/c1-21-19(27)17-12-7-3-5-9-16(12)28-20(17)22-18(26)14-10-13(23-24-14)11-6-2-4-8-15(11)25/h2,4,6,8,10,25H,3,5,7,9H2,1H3,(H,21,27)(H,22,26)(H,23,24) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=85.9622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.471 g/mol | logS: -5.17701 | SlogP: 3.33444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0175159 | Sterimol/B1: 2.07571 | Sterimol/B2: 2.97361 | Sterimol/B3: 3.55338 | |||
| Sterimol/B4: 9.26113 | Sterimol/L: 19.8901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.224 | Positive charged surface: 431.327 | Negative charged surface: 226.896 | Volume: 360 | |||
| Hydrophobic surface: 488.067 | Hydrophilic surface: 170.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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.