3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C23H19N5O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C23H19N5O6S |
| Smiles | N=C(/C1=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C23H19N5O6S/c24-20-16(11-15-4-5-17(34-15)13-2-1-3-14(10-13)22(31)32)21(30)25-23-28(20)26-18(35-23)12-19(29)27-6-8-33-9-7-27/h1-5,10-11,24H,6-9,12H2,(H,31,32) |
| InChIK | PQLVJDZPOKPQJK-UHFFFAOYSA-N |
| TotalMolweight | 493.499 |
| Molweight | 493.499 |
| MonoisotopicMass | 493.105605 |
| CLogP | 0.9339 |
| CLogS | -2.751 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 349.66 |
| Relative PSA | 0.39907 |
| PolarSurfaceArea | 174.16 |
| Druglikeness | 7.2209 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
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