(6Z)-6-[(1-benzylindol-3-yl)methylidene]-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C28H21N5OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[(1-benzylindol-3-yl)methylidene]-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-6-[(1-benzylindol-3-yl)methylidene]-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C28H21N5OS2 |
| Smiles | N=C(/C1=C/c2cn(Cc3ccccc3)c3c2cccc3)N2N=C(SCc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C28H21N5OS2/c29-25-23(26(34)30-27-33(25)31-28(36-27)35-18-20-11-5-2-6-12-20)15-21-17-32(16-19-9-3-1-4-10-19)24-14-8-7-13-22(21)24/h1-15,17,29H,16,18H2 |
| InChIK | VQKQKOYWKROUCM-UHFFFAOYSA-N |
| TotalMolweight | 507.641 |
| Molweight | 507.641 |
| MonoisotopicMass | 507.11875 |
| CLogP | 5.0156 |
| CLogS | -5.758 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 371.09 |
| Relative PSA | 0.26155 |
| PolarSurfaceArea | 124.41 |
| Druglikeness | 5.6763 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[(1-benzylindol-3-yl)methylidene]-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[(1-benzylindol-3-yl)methylidene]-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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