3-nitro-N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
Formula:C22H16N6O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-nitro-N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide |
| MolecularFormula | C22H16N6O6S |
| Smiles | [O-][N+](c1cccc(C(N/N=C\c2ccc(-c(cc3)ccc3S(Nc3ncccn3)(=O)=O)o2)=O)c1)=O |
| InChI | InChI=1S/C22H16N6O6S/c29-21(16-3-1-4-17(13-16)28(30)31)26-25-14-18-7-10-20(34-18)15-5-8-19(9-6-15)35(32,33)27-22-23-11-2-12-24-22/h1-14H,(H,26,29)(H,23,24,27) |
| InChIK | LFQIXPMTWFRKKI-UHFFFAOYSA-N |
| TotalMolweight | 492.471 |
| Molweight | 492.471 |
| MonoisotopicMass | 492.085204 |
| CLogP | 2.3243 |
| CLogS | -6.241 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 357.43 |
| Relative PSA | 0.39874 |
| PolarSurfaceArea | 180.75 |
| Druglikeness | 2.2255 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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