[4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate
Formula:C25H20N5O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C25H20N5O5ClS |
| Smiles | N=C(/C1=C/c(cc2)ccc2OC(c(cc2)ccc2Cl)=O)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C25H20ClN5O5S/c26-17-5-3-16(4-6-17)24(34)36-18-7-1-15(2-8-18)13-19-22(27)31-25(28-23(19)33)37-20(29-31)14-21(32)30-9-11-35-12-10-30/h1-8,13,27H,9-12,14H2 |
| InChIK | WGZHPMVISNWZFL-UHFFFAOYSA-N |
| TotalMolweight | 537.983 |
| Molweight | 537.983 |
| MonoisotopicMass | 537.087367 |
| CLogP | 1.964 |
| CLogS | -3.484 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 379.04 |
| Relative PSA | 0.32274 |
| PolarSurfaceArea | 150.02 |
| Druglikeness | 6.5189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.62162 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate | 2 - [4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate
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