6-[(E)-3-phenylprop-2-enyl]sulfanyl-7H-purine
Formula:C14H12N4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
6-[(E)-3-phenylprop-2-enyl]sulfanyl-7H-purine is a drug-like molecule.
| MolName | 6-[(E)-3-phenylprop-2-enyl]sulfanyl-7H-purine |
| MolecularFormula | C14H12N4S |
| Smiles | C(/C=C/c1ccccc1)Sc1ncnc2c1[nH]cn2 |
| InChI | InChI=1S/C14H12N4S/c1-2-5-11(6-3-1)7-4-8-19-14-12-13(16-9-15-12)17-10-18-14/h1-7,9-10H,8H2,(H,15,16,17,18) |
| InChIK | XCROTVODWYEIIJ-UHFFFAOYSA-N |
| TotalMolweight | 268.343 |
| Molweight | 268.343 |
| MonoisotopicMass | 268.078266 |
| CLogP | 2.8235 |
| CLogS | -4.051 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 211.22 |
| Relative PSA | 0.30485 |
| PolarSurfaceArea | 79.76 |
| Druglikeness | 0.71086 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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