 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SCC(NC(=O)CCCC([NH3+])C(=O)[O-])C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C12H21N3O6S/c1-6(11(18)19)14-10(17)8(5-22)15-9(16)4-2-3-7(13)12(20)21/h6-8,22H,2-5,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/p-1/t6-,7-,8-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=40.0647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.373 g/mol | logS: -1.71636 | SlogP: -4.8137 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0308529 | Sterimol/B1: 2.45713 | Sterimol/B2: 2.57694 | Sterimol/B3: 3.67842 | |||
| Sterimol/B4: 7.66393 | Sterimol/L: 19.0752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.508 | Positive charged surface: 334.903 | Negative charged surface: 250.605 | Volume: 292.625 | |||
| Hydrophobic surface: 220.616 | Hydrophilic surface: 364.892 | |||||
| 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 | ||||
|
