 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CC(NC(=O)C=1CC(O)C(O)C(NC(=O)C2[NH2+]CCC2)C=1)C(=O)N |
| InChI: | InChI=1/C19H26N4O5S/c20-17(26)14(9-11-3-2-6-29-11)23-18(27)10-7-13(16(25)15(24)8-10)22-19(28)12-4-1-5-21-12/h2-3,6-7,12-16,21,24-25H,1,4-5,8-9H2,(H2,20,26)(H,22,28)(H,23,27)/p+1/t12-,13-,14+,15-,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.4205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.514 g/mol | logS: -2.2863 | SlogP: -2.47683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11182 | Sterimol/B1: 3.10467 | Sterimol/B2: 3.33471 | Sterimol/B3: 6.72537 | |||
| Sterimol/B4: 7.27791 | Sterimol/L: 17.6955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.937 | Positive charged surface: 457.914 | Negative charged surface: 235.023 | Volume: 384.5 | |||
| Hydrophobic surface: 416.769 | Hydrophilic surface: 276.168 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
