(6Z)-2-benzylsulfanyl-5-imino-6-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C28H20N6O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzylsulfanyl-5-imino-6-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-2-benzylsulfanyl-5-imino-6-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C28H20N6O3S2 |
| Smiles | N=C(/C1=C/c2cn(Cc(cc3)ccc3[N+]([O-])=O)c3c2cccc3)N2N=C(SCc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C28H20N6O3S2/c29-25-23(26(35)30-27-33(25)31-28(39-27)38-17-19-6-2-1-3-7-19)14-20-16-32(24-9-5-4-8-22(20)24)15-18-10-12-21(13-11-18)34(36)37/h1-14,16,29H,15,17H2 |
| InChIK | WWYFBHFCIJVHJD-UHFFFAOYSA-N |
| TotalMolweight | 552.638 |
| Molweight | 552.638 |
| MonoisotopicMass | 552.103829 |
| CLogP | 4.6764 |
| CLogS | -6.218 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 394.76 |
| Relative PSA | 0.32293 |
| PolarSurfaceArea | 170.23 |
| Druglikeness | 0.60015 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5641 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-2-benzylsulfanyl-5-imino-6-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzylsulfanyl-5-imino-6-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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