(Z)-3-(2-fluoroanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
Formula:C20H14N3O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(Z)-3-(2-fluoroanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is a drug-like molecule.
| MolName | (Z)-3-(2-fluoroanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate |
| MolecularFormula | C20H14N3O3FS |
| Smiles | [O-]/C(/c1cc([N+]([O-])=O)ccc1)=C(/C(Nc(cccc1)c1F)=S)\[n+]1ccccc1 |
| InChI | InChI=1S/C20H14FN3O3S/c21-16-9-2-3-10-17(16)22-20(28)18(23-11-4-1-5-12-23)19(25)14-7-6-8-15(13-14)24(26)27/h1-13H,(H-,22,25,28) |
| InChIK | IFDYRUHHEJYBLQ-UHFFFAOYSA-N |
| TotalMolweight | 395.413 |
| Molweight | 395.413 |
| MonoisotopicMass | 395.07399 |
| CLogP | -3.2548 |
| CLogS | -5.157 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 294.72 |
| Relative PSA | 0.29492 |
| PolarSurfaceArea | 116.88 |
| Druglikeness | -6.9324 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-3-(2-fluoroanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate | 2 - (Z)-3-(2-fluoroanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
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