[(E)-[amino(pyridin-2-yl)methylidene]amino] 2-phenylsulfanylacetate
Formula:C14H13N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino(pyridin-2-yl)methylidene]amino] 2-phenylsulfanylacetate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-2-yl)methylidene]amino] 2-phenylsulfanylacetate |
| MolecularFormula | C14H13N3O2S |
| Smiles | N/C(/c1ncccc1)=N/OC(CSc1ccccc1)=O |
| InChI | InChI=1S/C14H13N3O2S/c15-14(12-8-4-5-9-16-12)17-19-13(18)10-20-11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,17) |
| InChIK | YAKJGULSYJIPRZ-UHFFFAOYSA-N |
| TotalMolweight | 287.342 |
| Molweight | 287.342 |
| MonoisotopicMass | 287.072847 |
| CLogP | 2.338 |
| CLogS | -3.307 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 222.27 |
| Relative PSA | 0.35218 |
| PolarSurfaceArea | 102.87 |
| Druglikeness | -2.0235 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-2-yl)methylidene]amino] 2-phenylsulfanylacetate | 2 - [(E)-[amino(pyridin-2-yl)methylidene]amino] 2-phenylsulfanylacetate
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