2-benzylsulfanyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
Formula:C20H17N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-benzylsulfanyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-benzylsulfanyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide |
| MolecularFormula | C20H17N3O4S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(CSCc2ccccc2)=O)o1)=O |
| InChI | InChI=1S/C20H17N3O4S/c24-20(14-28-13-15-4-2-1-3-5-15)22-21-12-18-10-11-19(27-18)16-6-8-17(9-7-16)23(25)26/h1-12H,13-14H2,(H,22,24) |
| InChIK | CKCYZLMBXDOHRD-UHFFFAOYSA-N |
| TotalMolweight | 395.438 |
| Molweight | 395.438 |
| MonoisotopicMass | 395.093977 |
| CLogP | 3.4085 |
| CLogS | -6.427 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 305.12 |
| Relative PSA | 0.32128 |
| PolarSurfaceArea | 125.72 |
| Druglikeness | 1.6939 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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