N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
Formula:C24H25N8O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine |
| MolecularFormula | C24H25N8O4ClS |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)cc1)c1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C24H25ClN8O4S/c25-18-2-4-19(5-3-18)38-21-6-1-17(15-20(21)33(34)35)16-26-30-22-27-23(31-7-11-36-12-8-31)29-24(28-22)32-9-13-37-14-10-32/h1-6,15-16H,7-14H2,(H,27,28,29,30) |
| InChIK | ASYQYPFTKIQMIX-UHFFFAOYSA-N |
| TotalMolweight | 557.034 |
| Molweight | 557.034 |
| MonoisotopicMass | 556.140799 |
| CLogP | 4.5948 |
| CLogS | -6.523 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 405.54 |
| Relative PSA | 0.32275 |
| PolarSurfaceArea | 159.12 |
| Druglikeness | -1.5918 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine | 2 - N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
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