2-[[4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C28H25N5OS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is not a drug-like molecule.
| MolName | 2-[[4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C28H25N5OS3 |
| Smiles | O=C1NC(SCc(n2-c3ccccc3)nnc2SC/C=C/c2ccccc2)=Nc2c1c(CCCC1)c1s2 |
| InChI | InChI=1S/C28H25N5OS3/c34-25-24-21-15-7-8-16-22(21)37-26(24)30-27(29-25)36-18-23-31-32-28(33(23)20-13-5-2-6-14-20)35-17-9-12-19-10-3-1-4-11-19/h1-6,9-14H,7-8,15-18H2,(H,29,30,34) |
| InChIK | XSVQNVIBYZDOFL-UHFFFAOYSA-N |
| TotalMolweight | 543.739 |
| Molweight | 543.739 |
| MonoisotopicMass | 543.12212 |
| CLogP | 5.9931 |
| CLogS | -9.588 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 404.42 |
| Relative PSA | 0.29712 |
| PolarSurfaceArea | 151.01 |
| Druglikeness | 0.61551 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[[4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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