 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CC(=O)NC1CC(N(CC1)C(=O)CCC(=O)[O-])C(=O)NC(C(C)C)C(=O )N |
| InChI: | InChI=1/C21H30N4O6S/c1-12(2)19(20(22)30)24-21(31)15-10-13(23-16(26)11-14-4-3-9-32-14)7-8-25(15)17(27)5-6-18(28)29/h3-4,9,12-13,15,19H,5-8,10-11H2,1-2H3,(H2,22,30)(H,23,26)(H,24,31)(H,28,29)/p-1/t13-,15-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.4316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.551 g/mol | logS: -3.22012 | SlogP: -1.07743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101902 | Sterimol/B1: 4.25099 | Sterimol/B2: 4.25372 | Sterimol/B3: 4.87964 | |||
| Sterimol/B4: 8.51194 | Sterimol/L: 18.3614 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.097 | Positive charged surface: 436.321 | Negative charged surface: 302.777 | Volume: 426.625 | |||
| Hydrophobic surface: 456.584 | Hydrophilic surface: 282.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
