 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccc(cc1)CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C17H22ClN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t12-,13+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.3449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.889 g/mol | logS: -3.69299 | SlogP: -2.6689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750467 | Sterimol/B1: 3.23638 | Sterimol/B2: 4.22949 | Sterimol/B3: 5.70619 | |||
| Sterimol/B4: 10.8525 | Sterimol/L: 17.1288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.854 | Positive charged surface: 383.063 | Negative charged surface: 340.79 | Volume: 371.625 | |||
| Hydrophobic surface: 385.78 | Hydrophilic surface: 338.074 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
|
