(3E)-2-(3-benzylimidazol-3-ium-1-yl)-3-(4-chlorophenyl)sulfonylimino-4-oxonaphthalen-1-olate
Formula:C26H18N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-2-(3-benzylimidazol-3-ium-1-yl)-3-(4-chlorophenyl)sulfonylimino-4-oxonaphthalen-1-olate is not a drug-like molecule.
| MolName | (3E)-2-(3-benzylimidazol-3-ium-1-yl)-3-(4-chlorophenyl)sulfonylimino-4-oxonaphthalen-1-olate |
| MolecularFormula | C26H18N3O4ClS |
| Smiles | [O-]C(c(cccc1)c1C(/C1=N/S(c(cc2)ccc2Cl)(=O)=O)=O)=C1n1c[n+](Cc2ccccc2)cc1 |
| InChI | InChI=1S/C26H18ClN3O4S/c27-19-10-12-20(13-11-19)35(33,34)28-23-24(26(32)22-9-5-4-8-21(22)25(23)31)30-15-14-29(17-30)16-18-6-2-1-3-7-18/h1-15,17H,16H2 |
| InChIK | NGHJALIHUKNQBP-UHFFFAOYSA-N |
| TotalMolweight | 503.965 |
| Molweight | 503.965 |
| MonoisotopicMass | 503.070654 |
| CLogP | -1.743 |
| CLogS | -4.515 |
| H Acceptors | 7 |
| TotalSurfaceArea | 354.47 |
| Relative PSA | 0.21734 |
| PolarSurfaceArea | 103.82 |
| Druglikeness | 2.7087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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