(1-phenyltetrazol-5-yl) (1Z)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
Formula:C21H15N7O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1-phenyltetrazol-5-yl) (1Z)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate is a drug-like molecule.
| MolName | (1-phenyltetrazol-5-yl) (1Z)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate |
| MolecularFormula | C21H15N7O3S |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C(/C(c1ccccc1)=O)\Sc1nnnn1-c1ccccc1)=O |
| InChI | InChI=1S/C21H15N7O3S/c29-19(15-7-3-1-4-8-15)20(23-22-16-11-13-18(14-12-16)28(30)31)32-21-24-25-26-27(21)17-9-5-2-6-10-17/h1-14,22H |
| InChIK | POKHPRPLADBXNI-UHFFFAOYSA-N |
| TotalMolweight | 445.462 |
| Molweight | 445.462 |
| MonoisotopicMass | 445.095708 |
| CLogP | 3.5308 |
| CLogS | -4.899 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 331.36 |
| Relative PSA | 0.37331 |
| PolarSurfaceArea | 156.18 |
| Druglikeness | -2.979 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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