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NCID-ZINC04921640

 MMsINC code: MMs02416530
Type: Neutral
Formula: C6H4BrN3O2S
SMILES:   Brc1ccc(S(=O)(=O)N=[N+]=[N-])cc1
InChI:   InChI=1/C6H4BrN3O2S/c7-5-1-3-6(4-2-5)13(11,12)10-9-8/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.087 g/mol  logS: -2.894  SlogP: 2.4481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625607  Sterimol/B1: 2.42051  Sterimol/B2: 2.85916  Sterimol/B3: 3.06883
  Sterimol/B4: 4.8161  Sterimol/L: 13.4365 
 
 Surface and Volume Properties
  Accessible surface: 382.075  Positive charged surface: 84.6389  Negative charged surface: 297.436  Volume: 170.25
  Hydrophobic surface: 226.377  Hydrophilic surface: 155.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.