(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-naphthalen-1-ylprop-2-enenitrile
Formula:C20H12N2S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-naphthalen-1-ylprop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-naphthalen-1-ylprop-2-enenitrile |
| MolecularFormula | C20H12N2S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C20H12N2S2/c21-13-16(23-20-22-18-10-3-4-11-19(18)24-20)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-12H |
| InChIK | BOOCTQXENLKKBK-UHFFFAOYSA-N |
| TotalMolweight | 344.461 |
| Molweight | 344.461 |
| MonoisotopicMass | 344.044188 |
| CLogP | 5.581 |
| CLogS | -7.116 |
| H Acceptors | 2 |
| TotalSurfaceArea | 260.83 |
| Relative PSA | 0.23916 |
| PolarSurfaceArea | 90.22 |
| Druglikeness | -3.4283 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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