(E)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C18H17N2O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C18H17N2O3ClS |
| Smiles | [O-][N+](c1cccc(/C=C/C(NCCSCc2cccc(Cl)c2)=O)c1)=O |
| InChI | InChI=1S/C18H17ClN2O3S/c19-16-5-1-4-15(11-16)13-25-10-9-20-18(22)8-7-14-3-2-6-17(12-14)21(23)24/h1-8,11-12H,9-10,13H2,(H,20,22) |
| InChIK | GPIOHBBEVDVJBP-UHFFFAOYSA-N |
| TotalMolweight | 376.863 |
| Molweight | 376.863 |
| MonoisotopicMass | 376.06484 |
| CLogP | 3.1517 |
| CLogS | -5.443 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.59 |
| Relative PSA | 0.25266 |
| PolarSurfaceArea | 100.22 |
| Druglikeness | -4.569 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off