 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1S(=O)([O-])=[NH]) c1ccc(cc1)C |
| InChI: | InChI=1/C14H15N4O7S3/c1-9-2-4-10(5-3-9)28(24,25)18-14(19)17-12-7-6-11(26(15,20)21)8-13(12)27(16,22)23/h2-8H,1H3,(H5-,15,16,17,18,19,20,21,22,23)/q-1/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-10.7658 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.485 g/mol | logS: -4.45106 | SlogP: 0.44862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0852923 | Sterimol/B1: 3.15198 | Sterimol/B2: 3.35787 | Sterimol/B3: 6.0332 | |||
| Sterimol/B4: 7.50098 | Sterimol/L: 17.2458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.316 | Positive charged surface: 242.383 | Negative charged surface: 394.933 | Volume: 337.625 | |||
| Hydrophobic surface: 328.928 | Hydrophilic surface: 308.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
|
