 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C1N(S(=O)(=O)c2sccc2)Cc2c(C1) cccc2 |
| InChI: | InChI=1/C25H26N2O5S3/c1-2-32-25(29)22-18-10-5-6-11-20(18)34-24(22)26-23(28)19-14-16-8-3-4-9-17(16)15-27(19)35(30,31)21-12-7-13-33-21/h3-4,7-9,12-13,19H,2,5-6,10-11,14-15H2,1H3,(H,26,28)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=131.623 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.69 g/mol | logS: -6.97441 | SlogP: 4.88571 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0837212 | Sterimol/B1: 2.45876 | Sterimol/B2: 3.97839 | Sterimol/B3: 5.36243 | |||
| Sterimol/B4: 11.6378 | Sterimol/L: 18.07 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.957 | Positive charged surface: 472.801 | Negative charged surface: 304.156 | Volume: 459.5 | |||
| Hydrophobic surface: 658.24 | Hydrophilic surface: 118.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.