N-[(Z)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]pyridine-4-carboxamide
Formula:C20H12N6O5S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]pyridine-4-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C20H12N6O5S2 |
| Smiles | [O-][N+](c(cc1)cc2c1nc(Sc(ccc(/C=N\NC(c1ccncc1)=O)c1)c1[N+]([O-])=O)s2)=O |
| InChI | InChI=1S/C20H12N6O5S2/c27-19(13-5-7-21-8-6-13)24-22-11-12-1-4-17(16(9-12)26(30)31)32-20-23-15-3-2-14(25(28)29)10-18(15)33-20/h1-11H,(H,24,27) |
| InChIK | RTESTPMZMGXKKP-UHFFFAOYSA-N |
| TotalMolweight | 480.484 |
| Molweight | 480.484 |
| MonoisotopicMass | 480.031059 |
| CLogP | 2.6805 |
| CLogS | -6.468 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 339.64 |
| Relative PSA | 0.46119 |
| PolarSurfaceArea | 212.42 |
| Druglikeness | -0.51165 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]pyridine-4-carboxamide | 2 - N-[(Z)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]pyridine-4-carboxamide
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