4-(2-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Formula:C23H28N2O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-(2-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is a drug-like molecule.
| MolName | 4-(2-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one |
| MolecularFormula | C23H28N2O3S2 |
| Smiles | CC(C)CCSC(N1c(cccc2)c2OC)=Nc(sc2c3CC(C)(C)OC2)c3C1=O |
| InChI | InChI=1S/C23H28N2O3S2/c1-14(2)10-11-29-22-24-20-19(15-12-23(3,4)28-13-18(15)30-20)21(26)25(22)16-8-6-7-9-17(16)27-5/h6-9,14H,10-13H2,1-5H3 |
| InChIK | STWUBSUIJBWFIM-UHFFFAOYSA-N |
| TotalMolweight | 444.618 |
| Molweight | 444.618 |
| MonoisotopicMass | 444.154133 |
| CLogP | 4.7752 |
| CLogS | -6.284 |
| H Acceptors | 5 |
| TotalSurfaceArea | 329.72 |
| Relative PSA | 0.26068 |
| PolarSurfaceArea | 104.67 |
| Druglikeness | 2.1911 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-(2-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one | 2 - 4-(2-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
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