[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
Formula:C16H16N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is a drug-like molecule.
| MolName | [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate |
| MolecularFormula | C16H16N3O4ClS |
| Smiles | C=C([C@@H](C(COC(CSCC(Nc(cc1)ccc1Cl)=O)=O)=O)C#N)N |
| InChI | InChI=1S/C16H16ClN3O4S/c1-10(19)13(6-18)14(21)7-24-16(23)9-25-8-15(22)20-12-4-2-11(17)3-5-12/h2-5,13H,1,7-9,19H2,(H,20,22)/t13-/m0/s1 |
| InChIK | RDNFAFTVIQCUOX-ZDUSSCGKSA-N |
| TotalMolweight | 381.839 |
| Molweight | 381.839 |
| MonoisotopicMass | 381.055004 |
| CLogP | 1.1975 |
| CLogS | -3.92 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 287.64 |
| Relative PSA | 0.37165 |
| PolarSurfaceArea | 147.58 |
| Druglikeness | -2.8486 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate | 2 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
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