2-N-[(Z)-[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C27H26N7ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C27H26N7ClS |
| Smiles | Clc(cc1)ccc1Sc1c(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)cccc1 |
| InChI | InChI=1S/C27H26ClN7S/c28-21-13-15-23(16-14-21)36-24-12-6-5-9-20(24)19-29-34-26-31-25(30-22-10-3-1-4-11-22)32-27(33-26)35-17-7-2-8-18-35/h1,3-6,9-16,19H,2,7-8,17-18H2,(H2,30,31,32,33,34) |
| InChIK | IXXYQQFVJJDHKQ-UHFFFAOYSA-N |
| TotalMolweight | 516.071 |
| Molweight | 516.071 |
| MonoisotopicMass | 515.16589 |
| CLogP | 9.053 |
| CLogS | -8.427 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 395.01 |
| Relative PSA | 0.22374 |
| PolarSurfaceArea | 103.63 |
| Druglikeness | 3.0787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 2-N-[(Z)-[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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