(2S)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
Formula:C14H11N5OS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(2S)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile is a drug-like molecule.
| MolName | (2S)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile |
| MolecularFormula | C14H11N5OS2 |
| Smiles | C=C([C@H](C(CSc1nnc2sc(cccc3)c3n12)=O)C#N)N |
| InChI | InChI=1S/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5,9H,1,7,16H2/t9-/m1/s1 |
| InChIK | SIEZQKVRARXRSN-SECBINFHSA-N |
| TotalMolweight | 329.407 |
| Molweight | 329.407 |
| MonoisotopicMass | 329.0405 |
| CLogP | 1.76 |
| CLogS | -3.301 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 241.05 |
| Relative PSA | 0.45472 |
| PolarSurfaceArea | 150.61 |
| Druglikeness | -4.0275 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile | 2 - (2S)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
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