4-[[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
Formula:C34H24N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid |
| MolecularFormula | C34H24N4O3S |
| Smiles | N#Cc1c(Cn2c(cccc3)c3c(/C=C(\C(N3Cc(cc4)ccc4C(O)=O)=O)/S/C3=N\c3ccccc3)c2)cccc1 |
| InChI | InChI=1S/C34H24N4O3S/c35-19-25-8-4-5-9-26(25)21-37-22-27(29-12-6-7-13-30(29)37)18-31-32(39)38(20-23-14-16-24(17-15-23)33(40)41)34(42-31)36-28-10-2-1-3-11-28/h1-18,22H,20-21H2,(H,40,41) |
| InChIK | MFVMBPHPMGHSOO-UHFFFAOYSA-N |
| TotalMolweight | 568.656 |
| Molweight | 568.656 |
| MonoisotopicMass | 568.156911 |
| CLogP | 5.4513 |
| CLogS | -7.092 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 429.39 |
| Relative PSA | 0.21463 |
| PolarSurfaceArea | 123.99 |
| Druglikeness | 0.28667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45238 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid | 2 - 4-[[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
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