(E)-4-oxo-4-(1,3,4-thiadiazol-2-ylamino)but-2-enoic acid
Formula:C6H5N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-4-oxo-4-(1,3,4-thiadiazol-2-ylamino)but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-(1,3,4-thiadiazol-2-ylamino)but-2-enoic acid |
| MolecularFormula | C6H5N3O3S |
| Smiles | OC(/C=C/C(Nc1nncs1)=O)=O |
| InChI | InChI=1S/C6H5N3O3S/c10-4(1-2-5(11)12)8-6-9-7-3-13-6/h1-3H,(H,11,12)(H,8,9,10) |
| InChIK | MNUAOWSWXIGCNE-UHFFFAOYSA-N |
| TotalMolweight | 199.19 |
| Molweight | 199.19 |
| MonoisotopicMass | 199.005162 |
| CLogP | -0.4662 |
| CLogS | -0.915 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 146.53 |
| Relative PSA | 0.63427 |
| PolarSurfaceArea | 120.42 |
| Druglikeness | 2.4196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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