 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)CCCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.5341 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.395 g/mol | logS: -2.11941 | SlogP: -4.1859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0464861 | Sterimol/B1: 2.36053 | Sterimol/B2: 4.07156 | Sterimol/B3: 4.77797 | |||
| Sterimol/B4: 5.79717 | Sterimol/L: 18.1108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.565 | Positive charged surface: 314.104 | Negative charged surface: 242.836 | Volume: 311.125 | |||
| Hydrophobic surface: 226.69 | Hydrophilic surface: 359.875 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
