[2-chloro-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
Formula:C23H14N5O4ClS2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-chloro-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate is not a drug-like molecule.
| MolName | [2-chloro-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate |
| MolecularFormula | C23H14N5O4ClS2 |
| Smiles | N=C(/C1=C/c(cc2)cc(Cl)c2OS(c2ccccc2)(=O)=O)N2N=C(c3cnccc3)SC2=NC1=O |
| InChI | InChI=1S/C23H14ClN5O4S2/c24-18-12-14(8-9-19(18)33-35(31,32)16-6-2-1-3-7-16)11-17-20(25)29-23(27-21(17)30)34-22(28-29)15-5-4-10-26-13-15/h1-13,25H |
| InChIK | LNPGNOMCTDCNJF-UHFFFAOYSA-N |
| TotalMolweight | 523.98 |
| Molweight | 523.98 |
| MonoisotopicMass | 523.017572 |
| CLogP | 3.4276 |
| CLogS | -4.978 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 355.04 |
| Relative PSA | 0.34433 |
| PolarSurfaceArea | 158.82 |
| Druglikeness | 1.4558 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| 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 | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-chloro-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate | 2 - [2-chloro-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
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