6-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Formula:C31H29N3O3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
6-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is not a drug-like molecule.
| MolName | 6-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid |
| MolecularFormula | C31H29N3O3S2 |
| Smiles | OC(CCCCCN(C(/C(/S1)=C/c(cc2)ccc2N(C(C2)c3ccccc3)N=C2c2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C31H29N3O3S2/c35-29(36)14-8-3-9-19-33-30(37)28(39-31(33)38)20-22-15-17-25(18-16-22)34-27(24-12-6-2-7-13-24)21-26(32-34)23-10-4-1-5-11-23/h1-2,4-7,10-13,15-18,20,27H,3,8-9,14,19,21H2,(H,35,36)/t27-/m0/s1 |
| InChIK | LLSBZDYKPHWIAC-MHZLTWQESA-N |
| TotalMolweight | 555.721 |
| Molweight | 555.721 |
| MonoisotopicMass | 555.165032 |
| CLogP | 5.8071 |
| CLogS | -6.926 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 421.17 |
| Relative PSA | 0.24522 |
| PolarSurfaceArea | 130.6 |
| Druglikeness | -3.5655 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5641 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 6-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid | 2 - 6-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
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