benzyl (12Z)-6-amino-12-benzylidene-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxylate
Formula:C31H24N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (12Z)-6-amino-12-benzylidene-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxylate is not a drug-like molecule.
| MolName | benzyl (12Z)-6-amino-12-benzylidene-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxylate |
| MolecularFormula | C31H24N2O2S |
| Smiles | Nc1c(C(OCc2ccccc2)=O)sc2nc(/C(/CC3)=C\c4ccccc4)c3c(-c3ccccc3)c12 |
| InChI | InChI=1S/C31H24N2O2S/c32-27-26-25(22-14-8-3-9-15-22)24-17-16-23(18-20-10-4-1-5-11-20)28(24)33-30(26)36-29(27)31(34)35-19-21-12-6-2-7-13-21/h1-15,18H,16-17,19,32H2 |
| InChIK | RVESTTMUFITKCQ-UHFFFAOYSA-N |
| TotalMolweight | 488.61 |
| Molweight | 488.61 |
| MonoisotopicMass | 488.155848 |
| CLogP | 6.4549 |
| CLogS | -8.731 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 370.6 |
| Relative PSA | 0.18791 |
| PolarSurfaceArea | 93.45 |
| Druglikeness | 0.51122 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - benzyl (12Z)-6-amino-12-benzylidene-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxylate | 2 - benzyl (12Z)-6-amino-12-benzylidene-8-phenyl-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxylate
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