methyl 2-[[(12S)-4-(2-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]acetate
Formula:C22H24N2O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
methyl 2-[[(12S)-4-(2-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]acetate is a drug-like molecule.
| MolName | methyl 2-[[(12S)-4-(2-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]acetate |
| MolecularFormula | C22H24N2O4S2 |
| Smiles | CC(C)[C@H](C1)OCc2c1c(C(N(c1c(C)cccc1)C(SCC(OC)=O)=N1)=O)c1s2 |
| InChI | InChI=1S/C22H24N2O4S2/c1-12(2)16-9-14-17(10-28-16)30-20-19(14)21(26)24(15-8-6-5-7-13(15)3)22(23-20)29-11-18(25)27-4/h5-8,12,16H,9-11H2,1-4H3/t16-/m0/s1 |
| InChIK | CZANBGUVNHXQPT-INIZCTEOSA-N |
| TotalMolweight | 444.575 |
| Molweight | 444.575 |
| MonoisotopicMass | 444.117748 |
| CLogP | 3.5883 |
| CLogS | -5.834 |
| H Acceptors | 6 |
| TotalSurfaceArea | 323.54 |
| Relative PSA | 0.30596 |
| PolarSurfaceArea | 121.74 |
| Druglikeness | 0.39365 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 12 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - methyl 2-[[(12S)-4-(2-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]acetate | 2 - methyl 2-[[(12S)-4-(2-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]acetate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off