(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
Formula:C21H14N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide |
| MolecularFormula | C21H14N4O3S |
| Smiles | N#C/C(/C(Nc(cc1)ccc1O)=O)=C\c(o1)ccc1Sc1nc(cccc2)c2[nH]1 |
| InChI | InChI=1S/C21H14N4O3S/c22-12-13(20(27)23-14-5-7-15(26)8-6-14)11-16-9-10-19(28-16)29-21-24-17-3-1-2-4-18(17)25-21/h1-11,26H,(H,23,27)(H,24,25) |
| InChIK | XRLHOLQAIOCPES-UHFFFAOYSA-N |
| TotalMolweight | 402.433 |
| Molweight | 402.433 |
| MonoisotopicMass | 402.078661 |
| CLogP | 3.5915 |
| CLogS | -4.685 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 304.87 |
| Relative PSA | 0.35333 |
| PolarSurfaceArea | 140.24 |
| Druglikeness | -0.26998 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide | 2 - (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
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