 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(SCCC(NC(OCc1ccccc1)=O)C(=O)[O-])CCC(NC(OCc1ccccc1)=O)C(=O) [O-] |
| InChI: | InChI=1/C24H28N2O8S2/c27-21(28)19(25-23(31)33-15-17-7-3-1-4-8-17)11-13-35-36-14-12-20(22(29)30)26-24(32)34-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)/p-2/t19-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=33.078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.61 g/mol | logS: -6.63692 | SlogP: 1.7706 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.253983 | Sterimol/B1: 2.37225 | Sterimol/B2: 3.24006 | Sterimol/B3: 8.15769 | |||
| Sterimol/B4: 10.9806 | Sterimol/L: 15.9846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.027 | Positive charged surface: 383.037 | Negative charged surface: 385.989 | Volume: 476.125 | |||
| Hydrophobic surface: 448.43 | Hydrophilic surface: 320.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
