2-[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]acetic acid
Formula:C22H24N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C22H24N4O4S |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCC(O)=O)N2N=C(CCC3CCCCC3)SC2=NC1=O |
| InChI | InChI=1S/C22H24N4O4S/c23-20-17(12-15-6-9-16(10-7-15)30-13-19(27)28)21(29)24-22-26(20)25-18(31-22)11-8-14-4-2-1-3-5-14/h6-7,9-10,12,14,23H,1-5,8,11,13H2,(H,27,28) |
| InChIK | VRVXKBAAZPZUQS-UHFFFAOYSA-N |
| TotalMolweight | 440.523 |
| Molweight | 440.523 |
| MonoisotopicMass | 440.151826 |
| CLogP | 2.4555 |
| CLogS | -3.495 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 325.94 |
| Relative PSA | 0.33393 |
| PolarSurfaceArea | 140.71 |
| Druglikeness | 0.41821 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]acetic acid
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