5-[(2-chlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Formula:C25H23N2O2ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-[(2-chlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(4-methylphenyl)-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 | 5-[(2-chlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one |
| MolecularFormula | C25H23N2O2ClS2 |
| Smiles | CC(C)(C1)OCc2c1c(C(N(c1ccc(C)cc1)C(SCc(cccc1)c1Cl)=N1)=O)c1s2 |
| InChI | InChI=1S/C25H23ClN2O2S2/c1-15-8-10-17(11-9-15)28-23(29)21-18-12-25(2,3)30-13-20(18)32-22(21)27-24(28)31-14-16-6-4-5-7-19(16)26/h4-11H,12-14H2,1-3H3 |
| InChIK | IKUSNHUNKNYGAY-UHFFFAOYSA-N |
| TotalMolweight | 483.055 |
| Molweight | 483.055 |
| MonoisotopicMass | 482.088945 |
| CLogP | 5.6552 |
| CLogS | -7.995 |
| H Acceptors | 4 |
| TotalSurfaceArea | 344.12 |
| Relative PSA | 0.22071 |
| PolarSurfaceArea | 95.44 |
| Druglikeness | 2.3191 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-[(2-chlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one | 2 - 5-[(2-chlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(4-methylphenyl)-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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