(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
Formula:C21H21NO5S
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one |
| MolecularFormula | C21H21NO5S |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCCO2)c(cc1)ccc1S(N1CCCC1)(=O)=O |
| InChI | InChI=1S/C21H21NO5S/c23-19(9-3-16-4-10-20-21(15-16)27-14-13-26-20)17-5-7-18(8-6-17)28(24,25)22-11-1-2-12-22/h3-10,15H,1-2,11-14H2 |
| InChIK | PGKOSPMRVUUUCI-UHFFFAOYSA-N |
| TotalMolweight | 399.466 |
| Molweight | 399.466 |
| MonoisotopicMass | 399.114044 |
| CLogP | 3.1474 |
| CLogS | -3.847 |
| H Acceptors | 6 |
| TotalSurfaceArea | 291.71 |
| Relative PSA | 0.22341 |
| PolarSurfaceArea | 81.29 |
| Druglikeness | -2.957 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one | 2 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
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