(E)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
Formula:C18H21N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is a drug-like molecule.
| MolName | (E)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate |
| MolecularFormula | C18H21N3O2S2 |
| Smiles | [O-]/C(/c1cccs1)=C(\C(NCCN1CCOCC1)=S)/[n+]1ccccc1 |
| InChI | InChI=1S/C18H21N3O2S2/c22-17(15-5-4-14-25-15)16(21-7-2-1-3-8-21)18(24)19-6-9-20-10-12-23-13-11-20/h1-5,7-8,14H,6,9-13H2,(H-,19,22,24) |
| InChIK | UAWGDVJHSPNHRV-UHFFFAOYSA-N |
| TotalMolweight | 375.516 |
| Molweight | 375.516 |
| MonoisotopicMass | 375.107517 |
| CLogP | -4.6073 |
| CLogS | -2.376 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 290.24 |
| Relative PSA | 0.3115 |
| PolarSurfaceArea | 111.77 |
| Druglikeness | 4.2489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate | 2 - (E)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
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