 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C1N(Cc2c(C1)cccc2)C(=O)c1occc1 |
| InChI: | InChI=1/C24H23N3O4S/c25-21(28)20-16-8-3-4-10-19(16)32-23(20)26-22(29)17-12-14-6-1-2-7-15(14)13-27(17)24(30)18-9-5-11-31-18/h1-2,5-7,9,11,17H,3-4,8,10,12-13H2,(H2,25,28)(H,26,29)/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=141.312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.531 g/mol | logS: -6.43073 | SlogP: 3.79091 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.098204 | Sterimol/B1: 2.4193 | Sterimol/B2: 4.17841 | Sterimol/B3: 4.93241 | |||
| Sterimol/B4: 10.422 | Sterimol/L: 17.9491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.209 | Positive charged surface: 422.792 | Negative charged surface: 268.417 | Volume: 405 | |||
| Hydrophobic surface: 568.738 | Hydrophilic surface: 122.471 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.