(5E)-5-[(4-oxochromen-3-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Formula:C19H19N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(4-oxochromen-3-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[(4-oxochromen-3-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C19H19N3O3S |
| Smiles | O=C(/C(/N1)=C\C2=COc(cccc3)c3C2=O)N(CN2CCCCC2)C1=S |
| InChI | InChI=1S/C19H19N3O3S/c23-17-13(11-25-16-7-3-2-6-14(16)17)10-15-18(24)22(19(26)20-15)12-21-8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,20,26) |
| InChIK | PUXZETLAFLZIHO-UHFFFAOYSA-N |
| TotalMolweight | 369.444 |
| Molweight | 369.444 |
| MonoisotopicMass | 369.114712 |
| CLogP | 2.0896 |
| CLogS | -3.936 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 275.01 |
| Relative PSA | 0.3005 |
| PolarSurfaceArea | 93.97 |
| Druglikeness | 3.1259 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5E)-5-[(4-oxochromen-3-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-[(4-oxochromen-3-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
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