(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
Formula:C21H23N3O3F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is a drug-like molecule.
| MolName | (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate |
| MolecularFormula | C21H23N3O3F2S |
| Smiles | [O-]/C(/c(cc1)ccc1OC(F)F)=C(\C(NCCN1CCOCC1)=S)/[n+]1ccccc1 |
| InChI | InChI=1S/C21H23F2N3O3S/c22-21(23)29-17-6-4-16(5-7-17)19(27)18(26-9-2-1-3-10-26)20(30)24-8-11-25-12-14-28-15-13-25/h1-7,9-10,21H,8,11-15H2,(H-,24,27,30) |
| InChIK | PGYBFILOODCSAF-UHFFFAOYSA-N |
| TotalMolweight | 435.494 |
| Molweight | 435.494 |
| MonoisotopicMass | 435.142818 |
| CLogP | -4.3045 |
| CLogS | -2.988 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 329.5 |
| Relative PSA | 0.24294 |
| PolarSurfaceArea | 92.76 |
| Druglikeness | -0.34652 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate | 2 - (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
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