2-phenylethynyl (1E)-N-anilino-4-nitrobenzenecarboximidothioate
Formula:C21H15N3O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-phenylethynyl (1E)-N-anilino-4-nitrobenzenecarboximidothioate is not a drug-like molecule.
| MolName | 2-phenylethynyl (1E)-N-anilino-4-nitrobenzenecarboximidothioate |
| MolecularFormula | C21H15N3O2S |
| Smiles | [O-][N+](c(cc1)ccc1/C(/SC#Cc1ccccc1)=N\Nc1ccccc1)=O |
| InChI | InChI=1S/C21H15N3O2S/c25-24(26)20-13-11-18(12-14-20)21(23-22-19-9-5-2-6-10-19)27-16-15-17-7-3-1-4-8-17/h1-14,22H |
| InChIK | VQRXSTHZRWBKCI-UHFFFAOYSA-N |
| TotalMolweight | 373.435 |
| Molweight | 373.435 |
| MonoisotopicMass | 373.088497 |
| CLogP | 5.6114 |
| CLogS | -5.234 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 298.17 |
| Relative PSA | 0.23772 |
| PolarSurfaceArea | 95.51 |
| Druglikeness | -5.746 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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