1-[(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone
Formula:C21H13N2O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone is a drug-like molecule.
| MolName | 1-[(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone |
| MolecularFormula | C21H13N2O3F3S |
| Smiles | Nc1c(C(C(F)(F)F)=O)sc2nc(/C(/CC3)=C/c4ccco4)c3c(-c3ccco3)c12 |
| InChI | InChI=1S/C21H13F3N2O3S/c22-21(23,24)19(27)18-16(25)15-14(13-4-2-8-29-13)12-6-5-10(9-11-3-1-7-28-11)17(12)26-20(15)30-18/h1-4,7-9H,5-6,25H2 |
| InChIK | XCMXDUDFNOQQPV-UHFFFAOYSA-N |
| TotalMolweight | 430.405 |
| Molweight | 430.405 |
| MonoisotopicMass | 430.059897 |
| CLogP | 3.8937 |
| CLogS | -7.723 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 295.92 |
| Relative PSA | 0.2969 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -32.768 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone | 2 - 1-[(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone
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