N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
Formula:C26H29N8O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-di(piperidin-1-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-di(piperidin-1-yl)-1,3,5-triazin-2-amine |
| MolecularFormula | C26H29N8O2ClS |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)cc1)c1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C26H29ClN8O2S/c27-20-8-10-21(11-9-20)38-23-12-7-19(17-22(23)35(36)37)18-28-32-24-29-25(33-13-3-1-4-14-33)31-26(30-24)34-15-5-2-6-16-34/h7-12,17-18H,1-6,13-16H2,(H,29,30,31,32) |
| InChIK | IRUDNZDCJMKDKN-UHFFFAOYSA-N |
| TotalMolweight | 553.089 |
| Molweight | 553.089 |
| MonoisotopicMass | 552.182269 |
| CLogP | 6.9228 |
| CLogS | -8.301 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 413.06 |
| Relative PSA | 0.26846 |
| PolarSurfaceArea | 140.66 |
| Druglikeness | -2.3071 |
| 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 | 12 |
| Electronegative Atoms | 12 |
| 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-di(piperidin-1-yl)-1,3,5-triazin-2-amine | 2 - N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
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