(E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
Formula:C18H10NOClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C18H10NOClS3 |
| Smiles | N#C/C(/C(c1cccs1)=O)=C\c1c(Sc(cc2)ccc2Cl)scc1 |
| InChI | InChI=1S/C18H10ClNOS3/c19-14-3-5-15(6-4-14)24-18-12(7-9-23-18)10-13(11-20)17(21)16-2-1-8-22-16/h1-10H |
| InChIK | MNCJBMIZJIIRTC-UHFFFAOYSA-N |
| TotalMolweight | 387.934 |
| Molweight | 387.934 |
| MonoisotopicMass | 386.961301 |
| CLogP | 5.4386 |
| CLogS | -6.561 |
| H Acceptors | 2 |
| TotalSurfaceArea | 281.74 |
| Relative PSA | 0.30102 |
| PolarSurfaceArea | 122.64 |
| Druglikeness | -1.6669 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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