2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline
Formula:C21H19N5O7S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline is not a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline |
| MolecularFormula | C21H19N5O7S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc(ccc(S(N2CCCC2)(=O)=O)c2)c2[N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C21H19N5O7S/c27-25(28)16-5-3-15(4-6-16)21-10-7-17(33-21)14-22-23-19-9-8-18(13-20(19)26(29)30)34(31,32)24-11-1-2-12-24/h3-10,13-14,23H,1-2,11-12H2 |
| InChIK | LBEYNFXFVBPOEN-UHFFFAOYSA-N |
| TotalMolweight | 485.476 |
| Molweight | 485.476 |
| MonoisotopicMass | 485.10052 |
| CLogP | 3.8014 |
| CLogS | -5.354 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 346.45 |
| Relative PSA | 0.37538 |
| PolarSurfaceArea | 174.93 |
| Druglikeness | -6.9816 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline | 2 - 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off