 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.3688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.49 g/mol | logS: -4.4014 | SlogP: 0.62549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.26666 | Sterimol/B1: 2.4281 | Sterimol/B2: 3.23765 | Sterimol/B3: 6.26317 | |||
| Sterimol/B4: 8.31668 | Sterimol/L: 13.9743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.821 | Positive charged surface: 342.408 | Negative charged surface: 273.413 | Volume: 379.5 | |||
| Hydrophobic surface: 473.828 | Hydrophilic surface: 141.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
