 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1CCCC1CC(=O)NC(C(=O)[O-])C1SCC(C)C(=N1)C(=O)[O-] |
| InChI: | InChI=1/C14H20N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h7-8,11-12H,2-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p-2/t7-,8-,11-,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.3974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.439 g/mol | logS: -3.23313 | SlogP: -1.5933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0436885 | Sterimol/B1: 2.78358 | Sterimol/B2: 3.64718 | Sterimol/B3: 3.85096 | |||
| Sterimol/B4: 7.44107 | Sterimol/L: 16.5511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.041 | Positive charged surface: 324.363 | Negative charged surface: 254.678 | Volume: 306.875 | |||
| Hydrophobic surface: 298.016 | Hydrophilic surface: 281.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
