3-(3-chlorophenyl)sulfonyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
Formula:C22H15N6O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-(3-chlorophenyl)sulfonyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine is a drug-like molecule.
| MolName | 3-(3-chlorophenyl)sulfonyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine |
| MolecularFormula | C22H15N6O2ClS |
| Smiles | Nc(n(c1nc2ccccc2nc11)/N=C\c2ccncc2)c1S(c1cccc(Cl)c1)(=O)=O |
| InChI | InChI=1S/C22H15ClN6O2S/c23-15-4-3-5-16(12-15)32(30,31)20-19-22(28-18-7-2-1-6-17(18)27-19)29(21(20)24)26-13-14-8-10-25-11-9-14/h1-13H,24H2 |
| InChIK | RRUVNLUSZMEYME-UHFFFAOYSA-N |
| TotalMolweight | 462.92 |
| Molweight | 462.92 |
| MonoisotopicMass | 462.066571 |
| CLogP | 3.3252 |
| CLogS | -8.509 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 324.74 |
| Relative PSA | 0.29297 |
| PolarSurfaceArea | 124.5 |
| Druglikeness | -0.13364 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 3-(3-chlorophenyl)sulfonyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine | 2 - 3-(3-chlorophenyl)sulfonyl-1-[(Z)-pyridin-4-ylmethylideneamino]pyrrolo[3,2-b]quinoxalin-2-amine
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