(Z)-3-(2-chloroanilino)-2-cyano-N-(oxolan-2-ylmethyl)-3-sulfanylprop-2-enamide
Formula:C15H16N3O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(2-chloroanilino)-2-cyano-N-(oxolan-2-ylmethyl)-3-sulfanylprop-2-enamide is a drug-like molecule.
| MolName | (Z)-3-(2-chloroanilino)-2-cyano-N-(oxolan-2-ylmethyl)-3-sulfanylprop-2-enamide |
| MolecularFormula | C15H16N3O2ClS |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C(\Nc(cccc1)c1Cl)/S |
| InChI | InChI=1S/C15H16ClN3O2S/c16-12-5-1-2-6-13(12)19-15(22)11(8-17)14(20)18-9-10-4-3-7-21-10/h1-2,5-6,10,19,22H,3-4,7,9H2,(H,18,20)/t10-/m1/s1 |
| InChIK | QXSHIBIWQKEMHC-SNVBAGLBSA-N |
| TotalMolweight | 337.83 |
| Molweight | 337.83 |
| MonoisotopicMass | 337.065174 |
| CLogP | 2.1131 |
| CLogS | -4.643 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 253.88 |
| Relative PSA | 0.3235 |
| PolarSurfaceArea | 112.95 |
| Druglikeness | -4.7765 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (Z)-3-(2-chloroanilino)-2-cyano-N-(oxolan-2-ylmethyl)-3-sulfanylprop-2-enamide | 2 - (Z)-3-(2-chloroanilino)-2-cyano-N-(oxolan-2-ylmethyl)-3-sulfanylprop-2-enamide
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