2-[(E)-2-phenylethenyl]sulfonyl-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
Formula:C20H21N5O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-phenylethenyl]sulfonyl-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone is a drug-like molecule.
| MolName | 2-[(E)-2-phenylethenyl]sulfonyl-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone |
| MolecularFormula | C20H21N5O5S |
| Smiles | O=C(CS(/C=C/c1ccccc1)(=O)=O)N1CC(COn2nnc3cccnc23)OCC1 |
| InChI | InChI=1S/C20H21N5O5S/c26-19(15-31(27,28)12-8-16-5-2-1-3-6-16)24-10-11-29-17(13-24)14-30-25-20-18(22-23-25)7-4-9-21-20/h1-9,12,17H,10-11,13-15H2/t17-/m1/s1 |
| InChIK | WBFMNSXPYCHLEB-QGZVFWFLSA-N |
| TotalMolweight | 443.483 |
| Molweight | 443.483 |
| MonoisotopicMass | 443.12634 |
| CLogP | 0.7679 |
| CLogS | -4.048 |
| H Acceptors | 10 |
| TotalSurfaceArea | 324.03 |
| Relative PSA | 0.32389 |
| PolarSurfaceArea | 124.89 |
| Druglikeness | -2.7278 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(E)-2-phenylethenyl]sulfonyl-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone | 2 - 2-[(E)-2-phenylethenyl]sulfonyl-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off