5-nitro-N-[(Z)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C21H13N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H13N5O6S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc1)ccc1Oc(cc1)ncc1[N+]([O-])=O)=O)c2)=O |
| InChI | InChI=1S/C21H13N5O6S/c27-21(19-10-14-9-15(25(28)29)3-7-18(14)33-19)24-23-11-13-1-5-17(6-2-13)32-20-8-4-16(12-22-20)26(30)31/h1-12H,(H,24,27) |
| InChIK | KTGVEXOFMDPYRG-UHFFFAOYSA-N |
| TotalMolweight | 463.429 |
| Molweight | 463.429 |
| MonoisotopicMass | 463.058655 |
| CLogP | 3.0257 |
| CLogS | -8.017 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 333.39 |
| Relative PSA | 0.41447 |
| PolarSurfaceArea | 183.46 |
| Druglikeness | 0.57167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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