 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SCC(NC(=O)CCCC([NH3+])C(=O)[O-])C(=O)NC(C=C)C(=O)[O-] |
| InChI: | InChI=1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t7-,8-,9+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.0588 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.384 g/mol | logS: -1.88538 | SlogP: -4.6476 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0608072 | Sterimol/B1: 2.43457 | Sterimol/B2: 4.07354 | Sterimol/B3: 5.21719 | |||
| Sterimol/B4: 5.83073 | Sterimol/L: 18.4225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.257 | Positive charged surface: 322.579 | Negative charged surface: 275.678 | Volume: 307.5 | |||
| Hydrophobic surface: 201.73 | Hydrophilic surface: 396.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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 | ||||
|
