N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
Formula:C21H24N6O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline |
| MolecularFormula | C21H24N6O8S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCOCC2)(=O)=O)c1N/N=C/c(cc1)cc([N+]([O-])=O)c1N1CCOCC1)=O |
| InChI | InChI=1S/C21H24N6O8S/c28-26(29)17-2-3-18(21(14-17)36(32,33)25-7-11-35-12-8-25)23-22-15-16-1-4-19(20(13-16)27(30)31)24-5-9-34-10-6-24/h1-4,13-15,23H,5-12H2 |
| InChIK | YFXKCHYYFNLIJN-UHFFFAOYSA-N |
| TotalMolweight | 520.522 |
| Molweight | 520.522 |
| MonoisotopicMass | 520.137634 |
| CLogP | 1.7095 |
| CLogS | -3.378 |
| H Acceptors | 14 |
| H Donors | 1 |
| TotalSurfaceArea | 368.84 |
| Relative PSA | 0.37819 |
| PolarSurfaceArea | 183.49 |
| Druglikeness | -5.1054 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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