 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCSC)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C17H24N2O5S2/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=30.1365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.512 g/mol | logS: -3.22981 | SlogP: 0.0751 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122006 | Sterimol/B1: 3.04816 | Sterimol/B2: 3.84967 | Sterimol/B3: 5.85477 | |||
| Sterimol/B4: 7.59792 | Sterimol/L: 16.8615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.52 | Positive charged surface: 351.687 | Negative charged surface: 294.834 | Volume: 356.75 | |||
| Hydrophobic surface: 434.816 | Hydrophilic surface: 211.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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 | ||||
|
