 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCCC1C(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccccc1 |
| InChI: | InChI=1/C20H25N3O5S2/c21-29(25,26)17-11-9-16(10-12-17)13-14-22-20(24)19-8-4-5-15-23(19)30(27,28)18-6-2-1-3-7-18/h1-3,6-7,9-12,19H,4-5,8,13-15H2,(H,22,24)(H2,21,25,26)/t19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.1293 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.568 g/mol | logS: -4.28114 | SlogP: 1.23607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0648782 | Sterimol/B1: 2.34151 | Sterimol/B2: 2.69616 | Sterimol/B3: 5.58782 | |||
| Sterimol/B4: 8.86878 | Sterimol/L: 18.9725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.585 | Positive charged surface: 407.695 | Negative charged surface: 276.89 | Volume: 391.625 | |||
| Hydrophobic surface: 486.913 | Hydrophilic surface: 197.672 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
