6-(benzylsulfanylmethyl)-7H-purine
Formula:C13H12N4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
6-(benzylsulfanylmethyl)-7H-purine is a drug-like molecule.
| MolName | 6-(benzylsulfanylmethyl)-7H-purine |
| MolecularFormula | C13H12N4S |
| Smiles | C(c1ccccc1)SCc1ncnc2c1[nH]cn2 |
| InChI | InChI=1S/C13H12N4S/c1-2-4-10(5-3-1)6-18-7-11-12-13(16-8-14-11)17-9-15-12/h1-5,8-9H,6-7H2,(H,14,15,16,17) |
| InChIK | ISNCYRUMQWZPOX-UHFFFAOYSA-N |
| TotalMolweight | 256.332 |
| Molweight | 256.332 |
| MonoisotopicMass | 256.078266 |
| CLogP | 1.9711 |
| CLogS | -4.365 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 198.48 |
| Relative PSA | 0.32442 |
| PolarSurfaceArea | 79.76 |
| Druglikeness | 0.4295 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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