N-[(2R)-3-benzylsulfanyl-1-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
Formula:C22H20N4O5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(2R)-3-benzylsulfanyl-1-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(2R)-3-benzylsulfanyl-1-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide |
| MolecularFormula | C22H20N4O5S |
| Smiles | [O-][N+](c(cc1)ccc1C(N[C@@H](CSCc1ccccc1)C(N/N=C\c1ccco1)=O)=O)=O |
| InChI | InChI=1S/C22H20N4O5S/c27-21(17-8-10-18(11-9-17)26(29)30)24-20(15-32-14-16-5-2-1-3-6-16)22(28)25-23-13-19-7-4-12-31-19/h1-13,20H,14-15H2,(H,24,27)(H,25,28)/t20-/m0/s1 |
| InChIK | QXMBNMRMGWHILF-FQEVSTJZSA-N |
| TotalMolweight | 452.49 |
| Molweight | 452.49 |
| MonoisotopicMass | 452.115441 |
| CLogP | 2.5451 |
| CLogS | -5.964 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 346.83 |
| Relative PSA | 0.35329 |
| PolarSurfaceArea | 154.82 |
| Druglikeness | 1.807 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(2R)-3-benzylsulfanyl-1-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide | 2 - N-[(2R)-3-benzylsulfanyl-1-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
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