 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC(NC(=O)C(NC=O)Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C15H20N2O4S/c1-22-8-7-12(15(20)21)17-14(19)13(16-10-18)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t12-,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.9865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.393 g/mol | logS: -3.11127 | SlogP: -0.66853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0828803 | Sterimol/B1: 2.58784 | Sterimol/B2: 3.39663 | Sterimol/B3: 4.8596 | |||
| Sterimol/B4: 7.69754 | Sterimol/L: 16.147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.79 | Positive charged surface: 320.114 | Negative charged surface: 253.676 | Volume: 305.125 | |||
| Hydrophobic surface: 366.006 | Hydrophilic surface: 207.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
|
