2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
Formula:C18H14N2O8S3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is a drug-like molecule.
| MolName | 2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid |
| MolecularFormula | C18H14N2O8S3 |
| Smiles | NS(c(cc1)ccc1-c1ccc(/C=C(/C(N2C(CC(O)=O)C(O)=O)=O)\SC2=S)o1)(=O)=O |
| InChI | InChI=1S/C18H14N2O8S3/c19-31(26,27)11-4-1-9(2-5-11)13-6-3-10(28-13)7-14-16(23)20(18(29)30-14)12(17(24)25)8-15(21)22/h1-7,12H,8H2,(H,21,22)(H,24,25)(H2,19,26,27)/t12-/m0/s1 |
| InChIK | WEABFHOLFYHSCQ-LBPRGKRZSA-N |
| TotalMolweight | 482.513 |
| Molweight | 482.513 |
| MonoisotopicMass | 481.991228 |
| CLogP | -0.2326 |
| CLogS | -4.395 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 323.73 |
| Relative PSA | 0.5323 |
| PolarSurfaceArea | 233.98 |
| Druglikeness | 4.4643 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid | 2 - 2-[(5Z)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
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