(12S)-4-(2-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-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:C23H26N2O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(12S)-4-(2-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-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 not a drug-like molecule.
| MolName | (12S)-4-(2-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-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 | C23H26N2O2S2 |
| Smiles | CC(C)[C@H](C1)OCc2c1c(C(N(c1c(C)cccc1)C(SCC(C)=C)=N1)=O)c1s2 |
| InChI | InChI=1S/C23H26N2O2S2/c1-13(2)12-28-23-24-21-20(16-10-18(14(3)4)27-11-19(16)29-21)22(26)25(23)17-9-7-6-8-15(17)5/h6-9,14,18H,1,10-12H2,2-5H3/t18-/m0/s1 |
| InChIK | PXSCLSQDJPNZKS-SFHVURJKSA-N |
| TotalMolweight | 426.603 |
| Molweight | 426.603 |
| MonoisotopicMass | 426.143568 |
| CLogP | 5.312 |
| CLogS | -6.564 |
| H Acceptors | 4 |
| TotalSurfaceArea | 318.54 |
| Relative PSA | 0.23843 |
| PolarSurfaceArea | 95.44 |
| Druglikeness | -6.1739 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (12S)-4-(2-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-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-(2-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-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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