 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1ccc(OCC2OCCC2)cc1)C |
| InChI: | InChI=1/C20H24N2O5S/c1-14(15-6-10-19(11-7-15)28(21,24)25)22-20(23)16-4-8-17(9-5-16)27-13-18-3-2-12-26-18/h4-11,14,18H,2-3,12-13H2,1H3,(H3,21,22,23,24,25)/p-1/t14-,18+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=68.8568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.479 g/mol | logS: -4.62252 | SlogP: 2.8025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0514066 | Sterimol/B1: 2.33628 | Sterimol/B2: 2.88966 | Sterimol/B3: 5.48321 | |||
| Sterimol/B4: 8.65993 | Sterimol/L: 20.5618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.165 | Positive charged surface: 403.895 | Negative charged surface: 293.27 | Volume: 369.125 | |||
| Hydrophobic surface: 519.081 | Hydrophilic surface: 178.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
