2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
Formula:C28H21N8O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C28H21N8O2ClS |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)cc1)c1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C28H21ClN8O2S/c29-20-12-14-23(15-13-20)40-25-16-11-19(17-24(25)37(38)39)18-30-36-28-34-26(31-21-7-3-1-4-8-21)33-27(35-28)32-22-9-5-2-6-10-22/h1-18H,(H3,31,32,33,34,35,36) |
| InChIK | DLKONNGFOADLKK-UHFFFAOYSA-N |
| TotalMolweight | 569.048 |
| Molweight | 569.048 |
| MonoisotopicMass | 568.119669 |
| CLogP | 8.3176 |
| CLogS | -9.473 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 424.3 |
| Relative PSA | 0.29863 |
| PolarSurfaceArea | 158.24 |
| Druglikeness | -2.6029 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.525 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 2 |
| Symmetricatoms | 13 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine | 2 - 2-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
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