3-[[(4E)-4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
Formula:C23H15N2O5BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[[(4E)-4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid is not a drug-like molecule.
| MolName | 3-[[(4E)-4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid |
| MolecularFormula | C23H15N2O5BrS |
| Smiles | OC(c1cccc(NC(C(c2c3cccc2)=O)=C/C3=N\S(c(cc2)ccc2Br)(=O)=O)c1)=O |
| InChI | InChI=1S/C23H15BrN2O5S/c24-15-8-10-17(11-9-15)32(30,31)26-20-13-21(22(27)19-7-2-1-6-18(19)20)25-16-5-3-4-14(12-16)23(28)29/h1-13,25H,(H,28,29) |
| InChIK | UYPSOBHWCAJZIE-UHFFFAOYSA-N |
| TotalMolweight | 511.351 |
| Molweight | 511.351 |
| MonoisotopicMass | 509.988504 |
| CLogP | 3.7168 |
| CLogS | -6.211 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 327.48 |
| Relative PSA | 0.27706 |
| PolarSurfaceArea | 121.28 |
| Druglikeness | -3.1869 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[(4E)-4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid | 2 - 3-[[(4E)-4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
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