1-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
Formula:C21H14N5O2FS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is a drug-like molecule.
| MolName | 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine |
| MolecularFormula | C21H14N5O2FS2 |
| Smiles | Nc(n(c1nc2ccccc2nc11)/N=C\c(cc2)ccc2F)c1S(c1cccs1)(=O)=O |
| InChI | InChI=1S/C21H14FN5O2S2/c22-14-9-7-13(8-10-14)12-24-27-20(23)19(31(28,29)17-6-3-11-30-17)18-21(27)26-16-5-2-1-4-15(16)25-18/h1-12H,23H2 |
| InChIK | QWYFTLXUWPBFMB-UHFFFAOYSA-N |
| TotalMolweight | 451.505 |
| Molweight | 451.505 |
| MonoisotopicMass | 451.057293 |
| CLogP | 3.81 |
| CLogS | -8.799 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 312.85 |
| Relative PSA | 0.33412 |
| PolarSurfaceArea | 139.85 |
| Druglikeness | 3.1007 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine | 2 - 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
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