(6,7-dihydroxy-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
Formula:C24H15NO6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(6,7-dihydroxy-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is a drug-like molecule.
| MolName | (6,7-dihydroxy-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate |
| MolecularFormula | C24H15NO6S |
| Smiles | N#Cc(cccc1)c1Sc(cccc1)c1C(OCC(c(cc(c(O)c1)O)c1O1)=CC1=O)=O |
| InChI | InChI=1S/C24H15NO6S/c25-12-14-5-1-3-7-21(14)32-22-8-4-2-6-16(22)24(29)30-13-15-9-23(28)31-20-11-19(27)18(26)10-17(15)20/h1-11,26-27H,13H2 |
| InChIK | ZKNJWAWGIUOUKJ-UHFFFAOYSA-N |
| TotalMolweight | 445.45 |
| Molweight | 445.45 |
| MonoisotopicMass | 445.062009 |
| CLogP | 3.5426 |
| CLogS | -5.139 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 325.15 |
| Relative PSA | 0.31779 |
| PolarSurfaceArea | 142.15 |
| Druglikeness | -6.1975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| StereoCon |
Click to Load Molecule:
1 - (6,7-dihydroxy-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate | 2 - (6,7-dihydroxy-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off