(4Z)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid
Formula:C12H10N2O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
(4Z)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid is a drug-like molecule.
| MolName | (4Z)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid |
| MolecularFormula | C12H10N2O4S2 |
| Smiles | NC(/C(/C#N)=C1\c(cc(cc2)S(O)(=O)=O)c2SCC1)=O |
| InChI | InChI=1S/C12H10N2O4S2/c13-6-10(12(14)15)8-3-4-19-11-2-1-7(5-9(8)11)20(16,17)18/h1-2,5H,3-4H2,(H2,14,15)(H,16,17,18) |
| InChIK | UZNGGGRAMAROTI-UHFFFAOYSA-N |
| TotalMolweight | 310.353 |
| Molweight | 310.353 |
| MonoisotopicMass | 310.008198 |
| CLogP | -1.8219 |
| CLogS | -1.578 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 210.6 |
| Relative PSA | 0.47977 |
| PolarSurfaceArea | 154.93 |
| Druglikeness | -3.9515 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.45 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid | 2 - (4Z)-4-(2-amino-1-cyano-2-oxoethylidene)-2,3-dihydrothiochromene-6-sulfonic acid
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