(6Z)-3-benzylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
Formula:C17H12N4O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(6Z)-3-benzylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-3-benzylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one |
| MolecularFormula | C17H12N4O2S2 |
| Smiles | N=C(/C1=C/c2ccco2)N(C(SCc2ccccc2)=NS2)C2=NC1=O |
| InChI | InChI=1S/C17H12N4O2S2/c18-14-13(9-12-7-4-8-23-12)15(22)19-16-21(14)17(20-25-16)24-10-11-5-2-1-3-6-11/h1-9,18H,10H2 |
| InChIK | MAKLUTZNHAAPGO-UHFFFAOYSA-N |
| TotalMolweight | 368.44 |
| Molweight | 368.44 |
| MonoisotopicMass | 368.040166 |
| CLogP | 2.3381 |
| CLogS | -5.275 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 263.46 |
| Relative PSA | 0.39589 |
| PolarSurfaceArea | 132.62 |
| Druglikeness | 3.2719 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-3-benzylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one | 2 - (6Z)-3-benzylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
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