[(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-chlorobenzoate
Formula:C20H16N3O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-chlorobenzoate |
| MolecularFormula | C20H16N3O2ClS |
| Smiles | N/C(/c1cc(CSc2ncccc2)ccc1)=N/OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C20H16ClN3O2S/c21-17-9-7-15(8-10-17)20(25)26-24-19(22)16-5-3-4-14(12-16)13-27-18-6-1-2-11-23-18/h1-12H,13H2,(H2,22,24) |
| InChIK | MZWKERYRKDTVNP-UHFFFAOYSA-N |
| TotalMolweight | 397.885 |
| Molweight | 397.885 |
| MonoisotopicMass | 397.065174 |
| CLogP | 4.736 |
| CLogS | -5.669 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 297.45 |
| Relative PSA | 0.26317 |
| PolarSurfaceArea | 102.87 |
| Druglikeness | -2.0875 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-chlorobenzoate | 2 - [(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-chlorobenzoate
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