1-benzyl-4-[(E)-3-phenylprop-2-enyl]sulfanylpyrazolo[3,4-d]pyrimidine
Formula:C21H18N4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-4-[(E)-3-phenylprop-2-enyl]sulfanylpyrazolo[3,4-d]pyrimidine is a drug-like molecule.
| MolName | 1-benzyl-4-[(E)-3-phenylprop-2-enyl]sulfanylpyrazolo[3,4-d]pyrimidine |
| MolecularFormula | C21H18N4S |
| Smiles | C(/C=C/c1ccccc1)Sc1ncnc2c1cnn2Cc1ccccc1 |
| InChI | InChI=1S/C21H18N4S/c1-3-8-17(9-4-1)12-7-13-26-21-19-14-24-25(20(19)22-16-23-21)15-18-10-5-2-6-11-18/h1-12,14,16H,13,15H2 |
| InChIK | DZWGGXGVKHSELT-UHFFFAOYSA-N |
| TotalMolweight | 358.468 |
| Molweight | 358.468 |
| MonoisotopicMass | 358.125216 |
| CLogP | 3.9606 |
| CLogS | -4.898 |
| H Acceptors | 4 |
| TotalSurfaceArea | 284.37 |
| Relative PSA | 0.20139 |
| PolarSurfaceArea | 68.9 |
| Druglikeness | 4.1457 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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