N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
Formula:C31H23N5OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide is not a drug-like molecule.
| MolName | N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide |
| MolecularFormula | C31H23N5OS2 |
| Smiles | O=C(c1ccc(CSc2cccc3cccnc23)cc1)N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1 |
| InChI | InChI=1S/C31H23N5OS2/c37-31(24-15-13-22(14-16-24)21-39-27-11-4-7-23-8-5-17-32-29(23)27)34-33-19-25-20-36(26-9-2-1-3-10-26)35-30(25)28-12-6-18-38-28/h1-20H,21H2,(H,34,37) |
| InChIK | HWWDLZIQPOSMMD-UHFFFAOYSA-N |
| TotalMolweight | 545.69 |
| Molweight | 545.69 |
| MonoisotopicMass | 545.1344 |
| CLogP | 6.4215 |
| CLogS | -8.29 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 414.78 |
| Relative PSA | 0.24753 |
| PolarSurfaceArea | 125.71 |
| Druglikeness | 7.2732 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5641 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 32 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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