2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
Formula:C17H14N2O6S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid |
| MolecularFormula | C17H14N2O6S3 |
| Smiles | OC(CN(c(cccc1)c1/C1=C(\C(N2C(CC3)CS3(=O)=O)=O)/SC2=S)C1=O)=O |
| InChI | InChI=1S/C17H14N2O6S3/c20-12(21)7-18-11-4-2-1-3-10(11)13(15(18)22)14-16(23)19(17(26)27-14)9-5-6-28(24,25)8-9/h1-4,9H,5-8H2,(H,20,21)/t9-/m1/s1 |
| InChIK | CFZYPETUCCSAHO-SECBINFHSA-N |
| TotalMolweight | 438.504 |
| Molweight | 438.504 |
| MonoisotopicMass | 438.001398 |
| CLogP | -1.3518 |
| CLogS | -3.05 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 282.2 |
| Relative PSA | 0.47268 |
| PolarSurfaceArea | 177.83 |
| Druglikeness | -3.323 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 1 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid | 2 - 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
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