3-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Formula:C28H23N3O3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
3-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is not a drug-like molecule.
| MolName | 3-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid |
| MolecularFormula | C28H23N3O3S2 |
| Smiles | OC(CCN(C(/C(/S1)=C/c(cc2)ccc2N(C(C2)c3ccccc3)N=C2c2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C28H23N3O3S2/c32-26(33)15-16-30-27(34)25(36-28(30)35)17-19-11-13-22(14-12-19)31-24(21-9-5-2-6-10-21)18-23(29-31)20-7-3-1-4-8-20/h1-14,17,24H,15-16,18H2,(H,32,33)/t24-/m0/s1 |
| InChIK | GXAFBFHTASEKPM-DEOSSOPVSA-N |
| TotalMolweight | 513.641 |
| Molweight | 513.641 |
| MonoisotopicMass | 513.118082 |
| CLogP | 4.4439 |
| CLogS | -6.116 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 379.89 |
| Relative PSA | 0.27187 |
| PolarSurfaceArea | 130.6 |
| Druglikeness | 6.0768 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid | 2 - 3-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
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