1-[(Z)-benzylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
Formula:C21H15N5O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-benzylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is a drug-like molecule.
| MolName | 1-[(Z)-benzylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine |
| MolecularFormula | C21H15N5O2S2 |
| Smiles | Nc(n(c1nc2ccccc2nc11)/N=C\c2ccccc2)c1S(c1cccs1)(=O)=O |
| InChI | InChI=1S/C21H15N5O2S2/c22-20-19(30(27,28)17-11-6-12-29-17)18-21(25-16-10-5-4-9-15(16)24-18)26(20)23-13-14-7-2-1-3-8-14/h1-13H,22H2 |
| InChIK | DTBSZJJUZYAUJV-UHFFFAOYSA-N |
| TotalMolweight | 433.515 |
| Molweight | 433.515 |
| MonoisotopicMass | 433.066715 |
| CLogP | 3.7092 |
| CLogS | -8.485 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.5 |
| Relative PSA | 0.34104 |
| PolarSurfaceArea | 139.85 |
| Druglikeness | 3.9053 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-benzylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine | 2 - 1-[(Z)-benzylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
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