(12S)-4-phenyl-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
Formula:C18H18N2O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(12S)-4-phenyl-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is a drug-like molecule.
| MolName | (12S)-4-phenyl-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one |
| MolecularFormula | C18H18N2O2S2 |
| Smiles | CC(C)[C@H](C1)OCc2c1c(C(N(c1ccccc1)C(N1)=S)=O)c1s2 |
| InChI | InChI=1S/C18H18N2O2S2/c1-10(2)13-8-12-14(9-22-13)24-16-15(12)17(21)20(18(23)19-16)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,19,23)/t13-/m0/s1 |
| InChIK | NWLHVPXIERMFNA-ZDUSSCGKSA-N |
| TotalMolweight | 358.485 |
| Molweight | 358.485 |
| MonoisotopicMass | 358.080968 |
| CLogP | 3.2835 |
| CLogS | -5.399 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 261.22 |
| Relative PSA | 0.33079 |
| PolarSurfaceArea | 101.9 |
| Druglikeness | 2.2854 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (12S)-4-phenyl-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one | 2 - (12S)-4-phenyl-12-propan-2-yl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
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