3-[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Formula:C26H16N2O3Cl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid |
| MolecularFormula | C26H16N2O3Cl2S2 |
| Smiles | OC(c1cccc(N(C(/C(/S2)=C/c3cn(Cc(cc4)cc(Cl)c4Cl)c4c3cccc4)=O)C2=S)c1)=O |
| InChI | InChI=1S/C26H16Cl2N2O3S2/c27-20-9-8-15(10-21(20)28)13-29-14-17(19-6-1-2-7-22(19)29)12-23-24(31)30(26(34)35-23)18-5-3-4-16(11-18)25(32)33/h1-12,14H,13H2,(H,32,33) |
| InChIK | ZYYSWAKWUJMDBA-UHFFFAOYSA-N |
| TotalMolweight | 539.462 |
| Molweight | 539.462 |
| MonoisotopicMass | 537.997937 |
| CLogP | 5.1191 |
| CLogS | -7.446 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 374.74 |
| Relative PSA | 0.25375 |
| PolarSurfaceArea | 119.93 |
| Druglikeness | 3.911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid | 2 - 3-[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off