2-[[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
Formula:C20H13N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile |
| MolecularFormula | C20H13N3OS2 |
| Smiles | N#Cc1c(Cn2c(cccc3)c3c(/C=C(\C(N3)=O)/SC3=S)c2)cccc1 |
| InChI | InChI=1S/C20H13N3OS2/c21-10-13-5-1-2-6-14(13)11-23-12-15(16-7-3-4-8-17(16)23)9-18-19(24)22-20(25)26-18/h1-9,12H,11H2,(H,22,24,25) |
| InChIK | VQVNGWVBSGKVMN-UHFFFAOYSA-N |
| TotalMolweight | 375.475 |
| Molweight | 375.475 |
| MonoisotopicMass | 375.050002 |
| CLogP | 2.5095 |
| CLogS | -5.251 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 282.91 |
| Relative PSA | 0.31961 |
| PolarSurfaceArea | 115.21 |
| Druglikeness | -0.11663 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile | 2 - 2-[[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
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