 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCN(S(=O)(=O)c2ccc(cc2)C)c2ccc( cc2)C)cc1 |
| InChI: | InChI=1/C26H26N4O5S3/c1-19-3-9-22(10-4-19)30(38(34,35)24-11-5-20(2)6-12-24)17-15-25(31)28-21-7-13-23(14-8-21)37(32,33)29-26-27-16-18-36-26/h3-14,16,18H,15,17H2,1-2H3,(H,27,29)(H,28,31) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=111.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.715 g/mol | logS: -7.0817 | SlogP: 4.78484 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0506439 | Sterimol/B1: 2.19453 | Sterimol/B2: 3.0214 | Sterimol/B3: 5.56176 | |||
| Sterimol/B4: 11.9099 | Sterimol/L: 21.2007 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.285 | Positive charged surface: 449.073 | Negative charged surface: 394.212 | Volume: 490 | |||
| Hydrophobic surface: 638.851 | Hydrophilic surface: 204.434 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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.