4-bromo-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzenesulfonamide
Formula:C17H12N5O4BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzenesulfonamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzenesulfonamide |
| MolecularFormula | C17H12N5O4BrS2 |
| Smiles | [O-][N+](c(cc(/C=N\NS(c(cc1)ccc1Br)(=O)=O)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C17H12BrN5O4S2/c18-13-3-5-14(6-4-13)29(26,27)22-21-11-12-2-7-16(15(10-12)23(24)25)28-17-19-8-1-9-20-17/h1-11,22H |
| InChIK | YXVSWETYUJWPRM-UHFFFAOYSA-N |
| TotalMolweight | 494.349 |
| Molweight | 494.349 |
| MonoisotopicMass | 492.951406 |
| CLogP | 2.5807 |
| CLogS | -3.761 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 314.89 |
| Relative PSA | 0.38553 |
| PolarSurfaceArea | 163.81 |
| Druglikeness | -6.4313 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzenesulfonamide | 2 - 4-bromo-N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzenesulfonamide
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