2-(1-adamantyl)-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
Formula:C23H25N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1-adamantyl)-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1-adamantyl)-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide |
| MolecularFormula | C23H25N5O3S |
| Smiles | [O-][N+](c(cc(/C=N\NC(CC1(CC(C2)C3)CC3CC2C1)=O)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C23H25N5O3S/c29-21(13-23-10-16-6-17(11-23)8-18(7-16)12-23)27-26-14-15-2-3-20(19(9-15)28(30)31)32-22-24-4-1-5-25-22/h1-5,9,14,16-18H,6-8,10-13H2,(H,27,29) |
| InChIK | VFJDJNVOKAGSDD-UHFFFAOYSA-N |
| TotalMolweight | 451.55 |
| Molweight | 451.55 |
| MonoisotopicMass | 451.16781 |
| CLogP | 3.6877 |
| CLogS | -5.987 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.4 |
| Relative PSA | 0.32137 |
| PolarSurfaceArea | 138.36 |
| Druglikeness | -0.19701 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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