 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC(C)c1ccc(S(=O)([O-])=[NH])cc1)C=1CCc2c(C=1)cccc2 |
| InChI: | InChI=1/C18H19N2O4S2/c1-13(14-6-9-17(10-7-14)25(19,21)22)20-26(23,24)18-11-8-15-4-2-3-5-16(15)12-18/h2-7,9-10,12-13,20H,8,11H2,1H3,(H-,19,21,22)/q-1/t13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.9966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.492 g/mol | logS: -4.15017 | SlogP: 2.72137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112702 | Sterimol/B1: 2.3814 | Sterimol/B2: 2.54006 | Sterimol/B3: 5.00763 | |||
| Sterimol/B4: 9.15539 | Sterimol/L: 15.9358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.324 | Positive charged surface: 299.394 | Negative charged surface: 312.93 | Volume: 340.625 | |||
| Hydrophobic surface: 417.006 | Hydrophilic surface: 195.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
|
