 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H25N3O5S/c23-21(29)17(9-13-5-2-1-3-6-13)25-22(30)14-10-16(20(28)18(26)11-14)24-19(27)12-15-7-4-8-31-15/h1-8,10,16-18,20,26,28H,9,11-12H2,(H2,23,29)(H,24,27)(H,25,30)/t16-,17-,18-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.3693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.524 g/mol | logS: -3.82074 | SlogP: 0.04004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196998 | Sterimol/B1: 2.39686 | Sterimol/B2: 3.36955 | Sterimol/B3: 8.34522 | |||
| Sterimol/B4: 8.75942 | Sterimol/L: 17.0606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.223 | Positive charged surface: 417.346 | Negative charged surface: 312.877 | Volume: 403.5 | |||
| Hydrophobic surface: 481.203 | Hydrophilic surface: 249.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.