2-[(5Z)-4-oxo-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C20H13N3O4S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-4-oxo-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-4-oxo-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C20H13N3O4S3 |
| Smiles | OC(CN(C(/C(/S1)=C/C(C(N(C=CC=C2)C2=N2)=O)=C2Sc2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C20H13N3O4S3/c24-16(25)11-23-19(27)14(30-20(23)28)10-13-17(29-12-6-2-1-3-7-12)21-15-8-4-5-9-22(15)18(13)26/h1-10H,11H2,(H,24,25) |
| InChIK | VYPAZZFJNQGXHE-UHFFFAOYSA-N |
| TotalMolweight | 455.538 |
| Molweight | 455.538 |
| MonoisotopicMass | 455.006817 |
| CLogP | 0.5694 |
| CLogS | -4.312 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 318.01 |
| Relative PSA | 0.42077 |
| PolarSurfaceArea | 172.97 |
| Druglikeness | -0.44377 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(5Z)-4-oxo-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-4-oxo-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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