2-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Formula:C28H23N3O5S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is not a drug-like molecule.
| MolName | 2-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid |
| MolecularFormula | C28H23N3O5S3 |
| Smiles | OS(CCN(C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c(cc2)ccc2OCc2ccccc2)=O)C1=S)(=O)=O |
| InChI | InChI=1S/C28H23N3O5S3/c32-27-25(38-28(37)30(27)15-16-39(33,34)35)17-22-18-31(23-9-5-2-6-10-23)29-26(22)21-11-13-24(14-12-21)36-19-20-7-3-1-4-8-20/h1-14,17-18H,15-16,19H2,(H,33,34,35) |
| InChIK | BKKZXYQHBNATKO-UHFFFAOYSA-N |
| TotalMolweight | 577.705 |
| Molweight | 577.705 |
| MonoisotopicMass | 577.079982 |
| CLogP | 1.7702 |
| CLogS | -5.516 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 416.17 |
| Relative PSA | 0.31622 |
| PolarSurfaceArea | 167.5 |
| Druglikeness | -14.62 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51282 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid | 2 - 2-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
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