2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
Formula:C20H16N3O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide |
| MolecularFormula | C20H16N3O4BrS |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(CSCc2cccc(Br)c2)=O)o1)=O |
| InChI | InChI=1S/C20H16BrN3O4S/c21-16-3-1-2-14(10-16)12-29-13-20(25)23-22-11-18-8-9-19(28-18)15-4-6-17(7-5-15)24(26)27/h1-11H,12-13H2,(H,23,25) |
| InChIK | IOJGKWLUQHQVKZ-UHFFFAOYSA-N |
| TotalMolweight | 474.334 |
| Molweight | 474.334 |
| MonoisotopicMass | 473.004488 |
| CLogP | 4.1337 |
| CLogS | -7.261 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.75 |
| Relative PSA | 0.3028 |
| PolarSurfaceArea | 125.72 |
| Druglikeness | -0.096102 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide | 2 - 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
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