(12S)-4-(2-methylphenyl)-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:C19H20N2O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(12S)-4-(2-methylphenyl)-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-(2-methylphenyl)-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 | C19H20N2O2S2 |
| Smiles | CC(C)[C@H](C1)OCc2c1c(C(N(c1c(C)cccc1)C(N1)=S)=O)c1s2 |
| InChI | InChI=1S/C19H20N2O2S2/c1-10(2)14-8-12-15(9-23-14)25-17-16(12)18(22)21(19(24)20-17)13-7-5-4-6-11(13)3/h4-7,10,14H,8-9H2,1-3H3,(H,20,24)/t14-/m0/s1 |
| InChIK | XOMAXNBMZRWYDI-AWEZNQCLSA-N |
| TotalMolweight | 372.512 |
| Molweight | 372.512 |
| MonoisotopicMass | 372.096618 |
| CLogP | 3.6274 |
| CLogS | -5.743 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 273.48 |
| Relative PSA | 0.31596 |
| PolarSurfaceArea | 101.9 |
| Druglikeness | 2.2854 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (12S)-4-(2-methylphenyl)-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-(2-methylphenyl)-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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