(E)-3-(4-nitrophenyl)-1-(4-phenylsulfanylphenyl)prop-2-en-1-one
Formula:C21H15NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-1-(4-phenylsulfanylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-1-(4-phenylsulfanylphenyl)prop-2-en-1-one |
| MolecularFormula | C21H15NO3S |
| Smiles | [O-][N+](c1ccc(/C=C/C(c(cc2)ccc2Sc2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C21H15NO3S/c23-21(15-8-16-6-11-18(12-7-16)22(24)25)17-9-13-20(14-10-17)26-19-4-2-1-3-5-19/h1-15H |
| InChIK | MMIKSQJVWVTOLL-UHFFFAOYSA-N |
| TotalMolweight | 361.42 |
| Molweight | 361.42 |
| MonoisotopicMass | 361.077264 |
| CLogP | 4.2033 |
| CLogS | -6.086 |
| H Acceptors | 4 |
| TotalSurfaceArea | 278.19 |
| Relative PSA | 0.21909 |
| PolarSurfaceArea | 88.19 |
| Druglikeness | -4.5451 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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