(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
Formula:C22H25N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate |
| MolecularFormula | C22H25N3O4S |
| Smiles | [O-]/C(/c(cc1)cc2c1OCCO2)=C(\C(NCCN1CCOCC1)=S)/[n+]1ccccc1 |
| InChI | InChI=1S/C22H25N3O4S/c26-21(17-4-5-18-19(16-17)29-15-14-28-18)20(25-7-2-1-3-8-25)22(30)23-6-9-24-10-12-27-13-11-24/h1-5,7-8,16H,6,9-15H2,(H-,23,26,30) |
| InChIK | VYGPVVPAONXMAU-UHFFFAOYSA-N |
| TotalMolweight | 427.524 |
| Molweight | 427.524 |
| MonoisotopicMass | 427.156577 |
| CLogP | -4.4951 |
| CLogS | -2.548 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 328.32 |
| Relative PSA | 0.27428 |
| PolarSurfaceArea | 101.99 |
| Druglikeness | -4.4363 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate | 2 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
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