 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C )C)cc1 |
| InChI: | InChI=1/C22H25N5O5S3/c1-15-14-16(2)24-22(23-15)26-34(29,30)19-7-5-18(6-8-19)25-21(28)17-9-11-27(12-10-17)35(31,32)20-4-3-13-33-20/h3-8,13-14,17H,9-12H2,1-2H3,(H,25,28)(H,23,24,26) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.1338 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.67 g/mol | logS: -5.36196 | SlogP: 2.99514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475538 | Sterimol/B1: 2.17053 | Sterimol/B2: 3.12879 | Sterimol/B3: 6.35823 | |||
| Sterimol/B4: 7.62283 | Sterimol/L: 23.1643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.861 | Positive charged surface: 425.139 | Negative charged surface: 351.722 | Volume: 453.25 | |||
| Hydrophobic surface: 580.421 | Hydrophilic surface: 196.44 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.