(12S)-4-(4-methylphenyl)-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Formula:C20H22N2O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(12S)-4-(4-methylphenyl)-5-methylsulfanyl-12-propan-2-yl-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 | (12S)-4-(4-methylphenyl)-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one |
| MolecularFormula | C20H22N2O2S2 |
| Smiles | CC(C)[C@H](C1)OCc2c1c(C(N(c1ccc(C)cc1)C(SC)=N1)=O)c1s2 |
| InChI | InChI=1S/C20H22N2O2S2/c1-11(2)15-9-14-16(10-24-15)26-18-17(14)19(23)22(20(21-18)25-4)13-7-5-12(3)6-8-13/h5-8,11,15H,9-10H2,1-4H3/t15-/m0/s1 |
| InChIK | KYAXNHQAMJTLPU-HNNXBMFYSA-N |
| TotalMolweight | 386.539 |
| Molweight | 386.539 |
| MonoisotopicMass | 386.112268 |
| CLogP | 3.9397 |
| CLogS | -5.999 |
| H Acceptors | 4 |
| TotalSurfaceArea | 282.03 |
| Relative PSA | 0.2693 |
| PolarSurfaceArea | 95.44 |
| Druglikeness | 2.4902 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (12S)-4-(4-methylphenyl)-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one | 2 - (12S)-4-(4-methylphenyl)-5-methylsulfanyl-12-propan-2-yl-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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