5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid
Formula:C16H10N2O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid is a drug-like molecule.
| MolName | 5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid |
| MolecularFormula | C16H10N2O6S |
| Smiles | OC(c(cc(cc1)-c2ccc(C=C(C(NC(N3)=S)=O)C3=O)o2)c1O)=O |
| InChI | InChI=1S/C16H10N2O6S/c19-11-3-1-7(5-9(11)15(22)23)12-4-2-8(24-12)6-10-13(20)17-16(25)18-14(10)21/h1-6,19H,(H,22,23)(H2,17,18,20,21,25) |
| InChIK | QGTSDTDAIMYNJH-UHFFFAOYSA-N |
| TotalMolweight | 358.329 |
| Molweight | 358.329 |
| MonoisotopicMass | 358.025958 |
| CLogP | 0.8461 |
| CLogS | -3.665 |
| H Acceptors | 8 |
| H Donors | 4 |
| TotalSurfaceArea | 255.5 |
| Relative PSA | 0.51018 |
| PolarSurfaceArea | 160.96 |
| Druglikeness | 3.6365 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid | 2 - 5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off