 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)N(O)c1 ccccc1 |
| InChI: | InChI=1/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t11-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.4604 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.441 g/mol | logS: -3.04658 | SlogP: -3.7731 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395868 | Sterimol/B1: 2.97366 | Sterimol/B2: 4.25003 | Sterimol/B3: 4.30756 | |||
| Sterimol/B4: 11.1431 | Sterimol/L: 19.9331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.891 | Positive charged surface: 399.143 | Negative charged surface: 326.748 | Volume: 376.625 | |||
| Hydrophobic surface: 334.337 | Hydrophilic surface: 391.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
