(2S)-3-amino-2-[2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile
Formula:C14H11N4OClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2S)-3-amino-2-[2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile is a drug-like molecule.
| MolName | (2S)-3-amino-2-[2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile |
| MolecularFormula | C14H11N4OClS3 |
| Smiles | C=C([C@H](C(CSC(SC1=S)=NN1c(cc1)ccc1Cl)=O)C#N)N |
| InChI | InChI=1S/C14H11ClN4OS3/c1-8(17)11(6-16)12(20)7-22-13-18-19(14(21)23-13)10-4-2-9(15)3-5-10/h2-5,11H,1,7,17H2/t11-/m1/s1 |
| InChIK | QFNRWWMKMOBSAT-LLVKDONJSA-N |
| TotalMolweight | 382.919 |
| Molweight | 382.919 |
| MonoisotopicMass | 381.978348 |
| CLogP | 3.1954 |
| CLogS | -5.439 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 273.13 |
| Relative PSA | 0.43902 |
| PolarSurfaceArea | 165.17 |
| Druglikeness | -3.9324 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-3-amino-2-[2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile | 2 - (2S)-3-amino-2-[2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile
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