 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1ccc(cc1)C(=O)NCc1ccc(S( =O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C22H22N4O6S2/c23-33(29,30)19-9-1-15(2-10-19)13-25-21(27)17-5-7-18(8-6-17)22(28)26-14-16-3-11-20(12-4-16)34(24,31)32/h1-12H,13-14H2,(H6,23,24,25,26,27,28,29,30,31,32)/p-2 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.6388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.556 g/mol | logS: -5.71494 | SlogP: 2.0226 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0437821 | Sterimol/B1: 2.39501 | Sterimol/B2: 4.8579 | Sterimol/B3: 6.06203 | |||
| Sterimol/B4: 7.04614 | Sterimol/L: 19.9237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.453 | Positive charged surface: 351.534 | Negative charged surface: 426.919 | Volume: 425.625 | |||
| Hydrophobic surface: 469.137 | Hydrophilic surface: 309.316 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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 | ||||
|
