(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
Formula:C21H15N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one |
| MolecularFormula | C21H15N3O5S |
| Smiles | [O-][N+](c(cc(/C=C/C(c(cc1)cc2c1OCCO2)=O)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C21H15N3O5S/c25-17(15-4-6-18-19(13-15)29-11-10-28-18)5-2-14-3-7-20(16(12-14)24(26)27)30-21-22-8-1-9-23-21/h1-9,12-13H,10-11H2 |
| InChIK | XLDMTWDTJOBSPO-UHFFFAOYSA-N |
| TotalMolweight | 421.432 |
| Molweight | 421.432 |
| MonoisotopicMass | 421.073242 |
| CLogP | 2.861 |
| CLogS | -5.033 |
| H Acceptors | 8 |
| TotalSurfaceArea | 309.73 |
| Relative PSA | 0.33219 |
| PolarSurfaceArea | 132.43 |
| Druglikeness | -11.399 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one | 2 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
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