N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Formula:C22H16N4OCl2S3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide |
| MolecularFormula | C22H16N4OCl2S3 |
| Smiles | O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C\c1cccc(Cl)c1Cl |
| InChI | InChI=1S/C22H16Cl2N4OS3/c23-18-10-4-7-15(20(18)24)11-25-26-19(29)13-31-22-28-27-21(32-22)30-12-16-8-3-6-14-5-1-2-9-17(14)16/h1-11H,12-13H2,(H,26,29) |
| InChIK | NLLDWPIKASQMFY-UHFFFAOYSA-N |
| TotalMolweight | 519.5 |
| Molweight | 519.5 |
| MonoisotopicMass | 517.986325 |
| CLogP | 6.8194 |
| CLogS | -9.418 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 368.15 |
| Relative PSA | 0.30773 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | 5.15 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide | 2 - N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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