4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
Formula:C17H16N2OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile |
| MolecularFormula | C17H16N2OS2 |
| Smiles | N#Cc1ccc(/C=C(/C(N2C3CCCCC3)=O)\SC2=S)cc1 |
| InChI | InChI=1S/C17H16N2OS2/c18-11-13-8-6-12(7-9-13)10-15-16(20)19(17(21)22-15)14-4-2-1-3-5-14/h6-10,14H,1-5H2 |
| InChIK | YOQHGJIPDLZXKM-UHFFFAOYSA-N |
| TotalMolweight | 328.459 |
| Molweight | 328.459 |
| MonoisotopicMass | 328.070403 |
| CLogP | 2.7884 |
| CLogS | -5.485 |
| H Acceptors | 3 |
| TotalSurfaceArea | 252.23 |
| Relative PSA | 0.29989 |
| PolarSurfaceArea | 101.49 |
| Druglikeness | -6.401 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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