N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-phenothiazin-10-ylacetamide
Formula:C30H22N6O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-phenothiazin-10-ylacetamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-phenothiazin-10-ylacetamide |
| MolecularFormula | C30H22N6O3S |
| Smiles | [O-][N+](c(cc1)ccc1-c(c(/C=N\NC(CN1c(cccc2)c2Sc2c1cccc2)=O)c1)nn1-c1ccccc1)=O |
| InChI | InChI=1S/C30H22N6O3S/c37-29(20-34-25-10-4-6-12-27(25)40-28-13-7-5-11-26(28)34)32-31-18-22-19-35(23-8-2-1-3-9-23)33-30(22)21-14-16-24(17-15-21)36(38)39/h1-19H,20H2,(H,32,37) |
| InChIK | IJGJEGRJBKNGTM-UHFFFAOYSA-N |
| TotalMolweight | 546.61 |
| Molweight | 546.61 |
| MonoisotopicMass | 546.147409 |
| CLogP | 5.031 |
| CLogS | -8.212 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 405.95 |
| Relative PSA | 0.25942 |
| PolarSurfaceArea | 133.64 |
| Druglikeness | 2.1892 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 4 |
| Symmetricatoms | 10 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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