2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]aniline
Formula:C21H24N6O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]aniline is not a drug-like molecule.
| MolName | 2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]aniline |
| MolecularFormula | C21H24N6O7S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCOCC2)(=O)=O)c1N/N=C/c(cc1)cc([N+]([O-])=O)c1N1CCCC1)=O |
| InChI | InChI=1S/C21H24N6O7S/c28-26(29)17-4-5-18(21(14-17)35(32,33)25-9-11-34-12-10-25)23-22-15-16-3-6-19(20(13-16)27(30)31)24-7-1-2-8-24/h3-6,13-15,23H,1-2,7-12H2 |
| InChIK | NKDKJXWAVBNASD-UHFFFAOYSA-N |
| TotalMolweight | 504.523 |
| Molweight | 504.523 |
| MonoisotopicMass | 504.142719 |
| CLogP | 2.5315 |
| CLogS | -3.997 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 358.84 |
| Relative PSA | 0.36086 |
| PolarSurfaceArea | 174.26 |
| Druglikeness | -5.5615 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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