 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1cc(C(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)c( OC)cc1 |
| InChI: | InChI=1/C16H18N3O6S2/c1-25-15-7-6-13(27(18,23)24)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)26(17,21)22/h2-7,10H,8-9H2,1H3,(H4-,17,18,19,20,21,22,23,24)/q-1/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.4824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.459 g/mol | logS: -3.91276 | SlogP: 0.61087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.03176 | Sterimol/B1: 2.48458 | Sterimol/B2: 3.28364 | Sterimol/B3: 3.62466 | |||
| Sterimol/B4: 9.27054 | Sterimol/L: 18.3214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.554 | Positive charged surface: 319.336 | Negative charged surface: 331.218 | Volume: 338.625 | |||
| Hydrophobic surface: 395.506 | Hydrophilic surface: 255.048 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
