 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC(N)C(=O)NC(C(=O)NCC(=O)[O-])CO)C |
| InChI: | InChI=1/C10H19N3O5S/c1-19-3-2-6(11)9(17)13-7(5-14)10(18)12-4-8(15)16/h6-7,14H,2-5,11H2,1H3,(H,12,18)(H,13,17)(H,15,16)/p-1/t6-,7-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.3355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.336 g/mol | logS: -0.87444 | SlogP: -3.59 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0524463 | Sterimol/B1: 2.91848 | Sterimol/B2: 3.07465 | Sterimol/B3: 3.89801 | |||
| Sterimol/B4: 5.02607 | Sterimol/L: 18.8398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.523 | Positive charged surface: 324.529 | Negative charged surface: 216.994 | Volume: 259 | |||
| Hydrophobic surface: 251.136 | Hydrophilic surface: 290.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
