(E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
Formula:C20H17N3OS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile |
| MolecularFormula | C20H17N3OS |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1N1CCOCC1 |
| InChI | InChI=1S/C20H17N3OS/c21-14-16(20-22-18-3-1-2-4-19(18)25-20)13-15-5-7-17(8-6-15)23-9-11-24-12-10-23/h1-8,13H,9-12H2 |
| InChIK | NMOHFZAGATWFCV-UHFFFAOYSA-N |
| TotalMolweight | 347.441 |
| Molweight | 347.441 |
| MonoisotopicMass | 347.109232 |
| CLogP | 3.0088 |
| CLogS | -3.996 |
| H Acceptors | 4 |
| TotalSurfaceArea | 270.58 |
| Relative PSA | 0.21598 |
| PolarSurfaceArea | 77.39 |
| Druglikeness | -1.6953 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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