2-[(3Z)-5-bromo-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
Formula:C17H13N2O6BrS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(3Z)-5-bromo-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is not a drug-like molecule.
| MolName | 2-[(3Z)-5-bromo-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid |
| MolecularFormula | C17H13N2O6BrS3 |
| Smiles | OC(CN(c(ccc(Br)c1)c1/C1=C(\C(N2C(CC3)CS3(=O)=O)=O)/SC2=S)C1=O)=O |
| InChI | InChI=1S/C17H13BrN2O6S3/c18-8-1-2-11-10(5-8)13(15(23)19(11)6-12(21)22)14-16(24)20(17(27)28-14)9-3-4-29(25,26)7-9/h1-2,5,9H,3-4,6-7H2,(H,21,22)/t9-/m0/s1 |
| InChIK | IVBGIFXMUDNZGX-VIFPVBQESA-N |
| TotalMolweight | 517.4 |
| Molweight | 517.4 |
| MonoisotopicMass | 515.911909 |
| CLogP | -0.6266 |
| CLogS | -3.884 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 300.83 |
| Relative PSA | 0.44341 |
| PolarSurfaceArea | 177.83 |
| Druglikeness | -5.5014 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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)-5-bromo-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)-5-bromo-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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