 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc nc1 |
| InChI: | InChI=1/C19H24N4O5S2/c20-29(25,26)17-7-5-15(6-8-17)9-11-22-19(24)16-3-2-12-23(14-16)30(27,28)18-4-1-10-21-13-18/h1,4-8,10,13,16H,2-3,9,11-12,14H2,(H3,20,22,24,25,26)/p-1/t16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.2643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.548 g/mol | logS: -2.6021 | SlogP: 0.81277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0660454 | Sterimol/B1: 2.65905 | Sterimol/B2: 4.19045 | Sterimol/B3: 4.48965 | |||
| Sterimol/B4: 7.70038 | Sterimol/L: 19.3269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.566 | Positive charged surface: 389.328 | Negative charged surface: 295.238 | Volume: 391.125 | |||
| Hydrophobic surface: 464.027 | Hydrophilic surface: 220.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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: 0 | ||||
|
