(3S)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
Formula:C18H13N2O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide |
| MolecularFormula | C18H13N2O3BrS |
| Smiles | O=C([C@H]1Oc2cc3ccccc3cc2OC1)N/N=C\c1cc(Br)cs1 |
| InChI | InChI=1S/C18H13BrN2O3S/c19-13-7-14(25-10-13)8-20-21-18(22)17-9-23-15-5-11-3-1-2-4-12(11)6-16(15)24-17/h1-8,10,17H,9H2,(H,21,22)/t17-/m0/s1 |
| InChIK | QLSOBSCREFZJJT-KRWDZBQOSA-N |
| TotalMolweight | 417.282 |
| Molweight | 417.282 |
| MonoisotopicMass | 415.983024 |
| CLogP | 4.5299 |
| CLogS | -6.193 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 268.92 |
| Relative PSA | 0.28399 |
| PolarSurfaceArea | 88.16 |
| Druglikeness | 0.70802 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
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