4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]benzoate
Formula:C15H20N4O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]benzoate |
| MolecularFormula | C15H20N4O3S |
| Smiles | [O-]C(c1ccc(/C=N\NC(NCC[NH+]2CCOCC2)=S)cc1)=O |
| InChI | InChI=1S/C15H20N4O3S/c20-14(21)13-3-1-12(2-4-13)11-17-18-15(23)16-5-6-19-7-9-22-10-8-19/h1-4,11H,5-10H2,(H,20,21)(H2,16,18,23) |
| InChIK | OSKMCGGZIXNWFU-UHFFFAOYSA-N |
| TotalMolweight | 336.415 |
| Molweight | 336.415 |
| MonoisotopicMass | 336.125611 |
| CLogP | -1.8335 |
| CLogS | -2.317 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 282.33 |
| Relative PSA | 0.41561 |
| PolarSurfaceArea | 122.31 |
| Druglikeness | 0.64785 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73913 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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