2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
Formula:C18H17N5O9S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline is not a drug-like molecule.
| MolName | 2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline |
| MolecularFormula | C18H17N5O9S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCOCC2)(=O)=O)c1N/N=C/c(cc1OCOc1c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C18H17N5O9S/c24-22(25)13-1-2-14(18(8-13)33(28,29)21-3-5-30-6-4-21)20-19-10-12-7-16-17(32-11-31-16)9-15(12)23(26)27/h1-2,7-10,20H,3-6,11H2 |
| InChIK | DTQKVFHWEBMRRA-UHFFFAOYSA-N |
| TotalMolweight | 479.425 |
| Molweight | 479.425 |
| MonoisotopicMass | 479.0747 |
| CLogP | 2.1519 |
| CLogS | -3.986 |
| H Acceptors | 14 |
| H Donors | 1 |
| TotalSurfaceArea | 327.26 |
| Relative PSA | 0.44595 |
| PolarSurfaceArea | 189.48 |
| Druglikeness | -4.7175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline | 2 - 2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off