2-[[(12S)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
Formula:C21H23N3O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[[(12S)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is a drug-like molecule.
| MolName | 2-[[(12S)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide |
| MolecularFormula | C21H23N3O3S2 |
| Smiles | CC(C)[C@H](C1)OCc2c1c(C(N(c1ccc(C)cc1)C(SCC(N)=O)=N1)=O)c1s2 |
| InChI | InChI=1S/C21H23N3O3S2/c1-11(2)15-8-14-16(9-27-15)29-19-18(14)20(26)24(13-6-4-12(3)5-7-13)21(23-19)28-10-17(22)25/h4-7,11,15H,8-10H2,1-3H3,(H2,22,25)/t15-/m0/s1 |
| InChIK | IYZONCYWGUMVNZ-HNNXBMFYSA-N |
| TotalMolweight | 429.564 |
| Molweight | 429.564 |
| MonoisotopicMass | 429.118082 |
| CLogP | 2.7626 |
| CLogS | -5.782 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 309.8 |
| Relative PSA | 0.33654 |
| PolarSurfaceArea | 138.53 |
| Druglikeness | 3.0348 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[[(12S)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide | 2 - 2-[[(12S)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
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