(6Z)-2-(1-adamantyl)-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H21N4OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-(1-adamantyl)-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-(1-adamantyl)-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H21N4OBrS |
| Smiles | N=C(/C1=C/c(cc2)ccc2Br)N2N=C(C3(CC(C4)C5)CC5CC4C3)SC2=NC1=O |
| InChI | InChI=1S/C22H21BrN4OS/c23-16-3-1-12(2-4-16)8-17-18(24)27-21(25-19(17)28)29-20(26-27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,13-15,24H,5-7,9-11H2 |
| InChIK | PFTLNZWGXWLKHM-UHFFFAOYSA-N |
| TotalMolweight | 469.406 |
| Molweight | 469.406 |
| MonoisotopicMass | 468.061942 |
| CLogP | 3.1825 |
| CLogS | -4.825 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 291.36 |
| Relative PSA | 0.24952 |
| PolarSurfaceArea | 94.18 |
| Druglikeness | 3.4017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-2-(1-adamantyl)-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-(1-adamantyl)-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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