(Z)-3-(4-chloroanilino)-1-[4-(difluoromethoxy)phenyl]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
Formula:C21H15N2O2ClF2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(Z)-3-(4-chloroanilino)-1-[4-(difluoromethoxy)phenyl]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is a drug-like molecule.
| MolName | (Z)-3-(4-chloroanilino)-1-[4-(difluoromethoxy)phenyl]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate |
| MolecularFormula | C21H15N2O2ClF2S |
| Smiles | [O-]/C(/c(cc1)ccc1OC(F)F)=C(/C(Nc(cc1)ccc1Cl)=S)\[n+]1ccccc1 |
| InChI | InChI=1S/C21H15ClF2N2O2S/c22-15-6-8-16(9-7-15)25-20(29)18(26-12-2-1-3-13-26)19(27)14-4-10-17(11-5-14)28-21(23)24/h1-13,21H,(H-,25,27,29) |
| InChIK | DSMXPVLFRGMEFQ-UHFFFAOYSA-N |
| TotalMolweight | 432.877 |
| Molweight | 432.877 |
| MonoisotopicMass | 432.051081 |
| CLogP | -1.6586 |
| CLogS | -5.741 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 315.32 |
| Relative PSA | 0.2109 |
| PolarSurfaceArea | 80.29 |
| Druglikeness | -3.2624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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