11-benzyl-5-[(E)-2-(furan-2-yl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
Formula:C22H21N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
11-benzyl-5-[(E)-2-(furan-2-yl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is a drug-like molecule.
| MolName | 11-benzyl-5-[(E)-2-(furan-2-yl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one |
| MolecularFormula | C22H21N3O2S |
| Smiles | O=C1NC(/C=C/c2ccco2)Nc2c1c(CCN(Cc1ccccc1)C1)c1s2 |
| InChI | InChI=1S/C22H21N3O2S/c26-21-20-17-10-11-25(13-15-5-2-1-3-6-15)14-18(17)28-22(20)24-19(23-21)9-8-16-7-4-12-27-16/h1-9,12,19,24H,10-11,13-14H2,(H,23,26)/t19-/m1/s1 |
| InChIK | GKBSEDVGSXVRTP-LJQANCHMSA-N |
| TotalMolweight | 391.494 |
| Molweight | 391.494 |
| MonoisotopicMass | 391.135447 |
| CLogP | 3.1375 |
| CLogS | -4.716 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 296.42 |
| Relative PSA | 0.24958 |
| PolarSurfaceArea | 85.75 |
| Druglikeness | 6.402 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 11-benzyl-5-[(E)-2-(furan-2-yl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one | 2 - 11-benzyl-5-[(E)-2-(furan-2-yl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
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