N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C19H13N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C19H13N5O5S |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cc1)cc2c1OCO2)=O)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C19H13N5O5S/c25-18(13-3-4-15-16(9-13)29-11-28-15)23-22-10-12-2-5-17(14(8-12)24(26)27)30-19-20-6-1-7-21-19/h1-10H,11H2,(H,23,25) |
| InChIK | QPUDVOFHVUZJRX-UHFFFAOYSA-N |
| TotalMolweight | 423.408 |
| Molweight | 423.408 |
| MonoisotopicMass | 423.06374 |
| CLogP | 2.8914 |
| CLogS | -5.443 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 305.69 |
| Relative PSA | 0.41172 |
| PolarSurfaceArea | 156.82 |
| Druglikeness | -0.64785 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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