(E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enethioamide
Formula:C25H18N4S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enethioamide |
| MolecularFormula | C25H18N4S |
| Smiles | NC(/C(/C#N)=C/c(cc1)ccc1-n(c(-c1ccccc1)c1)nc1-c1ccccc1)=S |
| InChI | InChI=1S/C25H18N4S/c26-17-21(25(27)30)15-18-11-13-22(14-12-18)29-24(20-9-5-2-6-10-20)16-23(28-29)19-7-3-1-4-8-19/h1-16H,(H2,27,30) |
| InChIK | IXFWYWODEZIERW-UHFFFAOYSA-N |
| TotalMolweight | 406.512 |
| Molweight | 406.512 |
| MonoisotopicMass | 406.125216 |
| CLogP | 4.0703 |
| CLogS | -6.575 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 328.15 |
| Relative PSA | 0.22755 |
| PolarSurfaceArea | 99.72 |
| Druglikeness | -1.7609 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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