 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2cc(n(c2cc1)C)C(OC(C(=O)NCC1OCCC1)c1ccccc1)=O |
| InChI: | InChI=1/C21H22N2O4S/c1-23-16-9-11-28-18(16)12-17(23)21(25)27-19(14-6-3-2-4-7-14)20(24)22-13-15-8-5-10-26-15/h2-4,6-7,9,11-12,15,19H,5,8,10,13H2,1H3,(H,22,24)/t15-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.8335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.483 g/mol | logS: -4.36148 | SlogP: 3.8878 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0810575 | Sterimol/B1: 2.64718 | Sterimol/B2: 3.06651 | Sterimol/B3: 5.62513 | |||
| Sterimol/B4: 8.21009 | Sterimol/L: 19.3909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.687 | Positive charged surface: 408.414 | Negative charged surface: 267.273 | Volume: 372.125 | |||
| Hydrophobic surface: 601.063 | Hydrophilic surface: 74.624 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.