N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
Formula:C19H15N4O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide |
| MolecularFormula | C19H15N4O3BrS |
| Smiles | [O-][N+](c(cc1)ccc1SCC(N/N=C\c1cccn1-c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C19H15BrN4O3S/c20-14-3-5-15(6-4-14)23-11-1-2-17(23)12-21-22-19(25)13-28-18-9-7-16(8-10-18)24(26)27/h1-12H,13H2,(H,22,25) |
| InChIK | YBPCPPGYGFOENG-UHFFFAOYSA-N |
| TotalMolweight | 459.323 |
| Molweight | 459.323 |
| MonoisotopicMass | 458.004822 |
| CLogP | 3.4569 |
| CLogS | -7.894 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 309.5 |
| Relative PSA | 0.29334 |
| PolarSurfaceArea | 117.51 |
| Druglikeness | -1.06 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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