3-[(Z)-[2-amino-3-(3-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
Formula:C23H16N5O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[2-amino-3-(3-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol is a drug-like molecule.
| MolName | 3-[(Z)-[2-amino-3-(3-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol |
| MolecularFormula | C23H16N5O3ClS |
| Smiles | Nc(n(c1nc2ccccc2nc11)/N=C\c2cc(O)ccc2)c1S(c1cccc(Cl)c1)(=O)=O |
| InChI | InChI=1S/C23H16ClN5O3S/c24-15-6-4-8-17(12-15)33(31,32)21-20-23(28-19-10-2-1-9-18(19)27-20)29(22(21)25)26-13-14-5-3-7-16(30)11-14/h1-13,30H,25H2 |
| InChIK | CMJHZTDLFVYUTB-UHFFFAOYSA-N |
| TotalMolweight | 477.931 |
| Molweight | 477.931 |
| MonoisotopicMass | 477.066237 |
| CLogP | 3.9804 |
| CLogS | -9.008 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 332.33 |
| Relative PSA | 0.29269 |
| PolarSurfaceArea | 131.84 |
| Druglikeness | 0.25614 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-[(Z)-[2-amino-3-(3-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol | 2 - 3-[(Z)-[2-amino-3-(3-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
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