(6Z)-2-benzyl-6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C28H20N5OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzyl-6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C28H20N5OFS |
| Smiles | N=C(/C1=C/c2cn(Cc(cc3)ccc3F)c3c2cccc3)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C28H20FN5OS/c29-21-12-10-19(11-13-21)16-33-17-20(22-8-4-5-9-24(22)33)15-23-26(30)34-28(31-27(23)35)36-25(32-34)14-18-6-2-1-3-7-18/h1-13,15,17,30H,14,16H2 |
| InChIK | XKUHPSYTPHTRLB-UHFFFAOYSA-N |
| TotalMolweight | 493.565 |
| Molweight | 493.565 |
| MonoisotopicMass | 493.137258 |
| CLogP | 3.6326 |
| CLogS | -4.263 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 359.95 |
| Relative PSA | 0.22106 |
| PolarSurfaceArea | 99.11 |
| Druglikeness | 5.0026 |
| 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 | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-2-benzyl-6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-6-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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