2-[[3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
Formula:C26H17N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile |
| MolecularFormula | C26H17N3OS2 |
| Smiles | N#Cc1c(Cn2c(cccc3)c3c(/C=C(\C(N3c4ccccc4)=O)/SC3=S)c2)cccc1 |
| InChI | InChI=1S/C26H17N3OS2/c27-15-18-8-4-5-9-19(18)16-28-17-20(22-12-6-7-13-23(22)28)14-24-25(30)29(26(31)32-24)21-10-2-1-3-11-21/h1-14,17H,16H2 |
| InChIK | PNDZUYKBHUOFNE-UHFFFAOYSA-N |
| TotalMolweight | 451.573 |
| Molweight | 451.573 |
| MonoisotopicMass | 451.081302 |
| CLogP | 4.2576 |
| CLogS | -6.734 |
| H Acceptors | 4 |
| TotalSurfaceArea | 341.51 |
| Relative PSA | 0.2416 |
| PolarSurfaceArea | 106.42 |
| Druglikeness | -0.35705 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[[3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile | 2 - 2-[[3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
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