(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-morpholin-4-ylsulfonylanilino)prop-2-enenitrile
Formula:C20H17N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-morpholin-4-ylsulfonylanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-morpholin-4-ylsulfonylanilino)prop-2-enenitrile |
| MolecularFormula | C20H17N4O4ClS |
| Smiles | N#C/C(/c1nc(cc(cc2)Cl)c2o1)=C\Nc(cc1)ccc1S(N1CCOCC1)(=O)=O |
| InChI | InChI=1S/C20H17ClN4O4S/c21-15-1-6-19-18(11-15)24-20(29-19)14(12-22)13-23-16-2-4-17(5-3-16)30(26,27)25-7-9-28-10-8-25/h1-6,11,13,23H,7-10H2 |
| InChIK | ZWTCBRCUYQHOJY-UHFFFAOYSA-N |
| TotalMolweight | 444.898 |
| Molweight | 444.898 |
| MonoisotopicMass | 444.065903 |
| CLogP | 2.0534 |
| CLogS | -3.646 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 319.79 |
| Relative PSA | 0.28841 |
| PolarSurfaceArea | 116.84 |
| Druglikeness | -0.072081 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-morpholin-4-ylsulfonylanilino)prop-2-enenitrile | 2 - (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-morpholin-4-ylsulfonylanilino)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off