2-[(5Z)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C16H13N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C16H13N3O4S2 |
| Smiles | NC(Cn1c(cccc2)c2c(/C=C(/C(N2CC(O)=O)=O)\SC2=S)c1)=O |
| InChI | InChI=1S/C16H13N3O4S2/c17-13(20)7-18-6-9(10-3-1-2-4-11(10)18)5-12-15(23)19(8-14(21)22)16(24)25-12/h1-6H,7-8H2,(H2,17,20)(H,21,22) |
| InChIK | UNXGICNRPMRYTR-UHFFFAOYSA-N |
| TotalMolweight | 375.428 |
| Molweight | 375.428 |
| MonoisotopicMass | 375.034747 |
| CLogP | -0.7188 |
| CLogS | -2.657 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 264.41 |
| Relative PSA | 0.4667 |
| PolarSurfaceArea | 163.02 |
| Druglikeness | -0.35524 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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