2-[(5Z)-5-[(1-benzyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C21H18N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[(1-benzyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[(1-benzyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C21H18N2O3S2 |
| Smiles | OC(CN(C(/C(/S1)=C/c(cc2)cc3c2N(Cc2ccccc2)CC3)=O)C1=S)=O |
| InChI | InChI=1S/C21H18N2O3S2/c24-19(25)13-23-20(26)18(28-21(23)27)11-15-6-7-17-16(10-15)8-9-22(17)12-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,24,25) |
| InChIK | UXTXMXDCQKQCOF-UHFFFAOYSA-N |
| TotalMolweight | 410.517 |
| Molweight | 410.517 |
| MonoisotopicMass | 410.075883 |
| CLogP | 1.979 |
| CLogS | -4.621 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 298.42 |
| Relative PSA | 0.30752 |
| PolarSurfaceArea | 118.24 |
| Druglikeness | -1.2369 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-5-[(1-benzyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[(1-benzyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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