2-[[4-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]phenyl]methylidene]propanedinitrile
Formula:C18H10N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]phenyl]methylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[[4-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]phenyl]methylidene]propanedinitrile |
| MolecularFormula | C18H10N4O2S |
| Smiles | N#CC(C#N)=Cc1ccc(/C=C(\C#N)/S(c2ncccc2)(=O)=O)cc1 |
| InChI | InChI=1S/C18H10N4O2S/c19-11-16(12-20)9-14-4-6-15(7-5-14)10-17(13-21)25(23,24)18-3-1-2-8-22-18/h1-10H |
| InChIK | BWJKUTFLBYLNLE-UHFFFAOYSA-N |
| TotalMolweight | 346.369 |
| Molweight | 346.369 |
| MonoisotopicMass | 346.052446 |
| CLogP | 1.6942 |
| CLogS | -4.539 |
| H Acceptors | 6 |
| TotalSurfaceArea | 274.91 |
| Relative PSA | 0.29184 |
| PolarSurfaceArea | 126.78 |
| Druglikeness | -8.4767 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[[4-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]phenyl]methylidene]propanedinitrile | 2 - 2-[[4-[(E)-2-cyano-2-pyridin-2-ylsulfonylethenyl]phenyl]methylidene]propanedinitrile
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