(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(5-bromofuran-2-yl)prop-2-enoate
Formula:C21H14NO4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(5-bromofuran-2-yl)prop-2-enoate is not a drug-like molecule.
| MolName | (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(5-bromofuran-2-yl)prop-2-enoate |
| MolecularFormula | C21H14NO4BrS |
| Smiles | O=C(COC(/C=C/c(o1)ccc1Br)=O)N1c(cccc2)c2Sc2c1cccc2 |
| InChI | InChI=1S/C21H14BrNO4S/c22-19-11-9-14(27-19)10-12-21(25)26-13-20(24)23-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)23/h1-12H,13H2 |
| InChIK | FVUPDBROZNVHIP-UHFFFAOYSA-N |
| TotalMolweight | 456.315 |
| Molweight | 456.315 |
| MonoisotopicMass | 454.98269 |
| CLogP | 5.2456 |
| CLogS | -6.376 |
| H Acceptors | 5 |
| TotalSurfaceArea | 301.15 |
| Relative PSA | 0.23653 |
| PolarSurfaceArea | 85.05 |
| Druglikeness | -1.2468 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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