(4E)-4-(1,3-benzothiazol-6-ylhydrazinylidene)-5-methylidene-2-phenylpyrazolidin-3-one
Formula:C17H13N5OS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(4E)-4-(1,3-benzothiazol-6-ylhydrazinylidene)-5-methylidene-2-phenylpyrazolidin-3-one is a drug-like molecule.
| MolName | (4E)-4-(1,3-benzothiazol-6-ylhydrazinylidene)-5-methylidene-2-phenylpyrazolidin-3-one |
| MolecularFormula | C17H13N5OS |
| Smiles | C=C(/C(/C1=O)=N\Nc(cc2)cc3c2ncs3)NN1c1ccccc1 |
| InChI | InChI=1S/C17H13N5OS/c1-11-16(17(23)22(21-11)13-5-3-2-4-6-13)20-19-12-7-8-14-15(9-12)24-10-18-14/h2-10,19,21H,1H2 |
| InChIK | BCWUURGHIAWFOI-UHFFFAOYSA-N |
| TotalMolweight | 335.39 |
| Molweight | 335.39 |
| MonoisotopicMass | 335.08408 |
| CLogP | 3.1365 |
| CLogS | -3.249 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 245.51 |
| Relative PSA | 0.33542 |
| PolarSurfaceArea | 97.86 |
| Druglikeness | 1.8774 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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