N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
Formula:C19H15N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide |
| MolecularFormula | C19H15N5O3S |
| Smiles | N#CCn1c(cccc2)c2c(/C=N\NC(CSc(cc2)ccc2[N+]([O-])=O)=O)c1 |
| InChI | InChI=1S/C19H15N5O3S/c20-9-10-23-12-14(17-3-1-2-4-18(17)23)11-21-22-19(25)13-28-16-7-5-15(6-8-16)24(26)27/h1-8,11-12H,10,13H2,(H,22,25) |
| InChIK | JATQDOGJCWJQRU-UHFFFAOYSA-N |
| TotalMolweight | 393.426 |
| Molweight | 393.426 |
| MonoisotopicMass | 393.08956 |
| CLogP | 2.1666 |
| CLogS | -5.064 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 301.18 |
| Relative PSA | 0.34647 |
| PolarSurfaceArea | 141.3 |
| Druglikeness | -2.935 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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