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ENAMINE-ZINC00265640

 MMsINC code: MMs01227875
Type: Neutral
Formula: C6H7BrN2O2S
SMILES:   Brc1ccc(S(=O)(=O)NN)cc1
InChI:   InChI=1/C6H7BrN2O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.104 g/mol  logS: -2.68181  SlogP: 0.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164434  Sterimol/B1: 2.46288  Sterimol/B2: 2.98823  Sterimol/B3: 3.77671
  Sterimol/B4: 4.96536  Sterimol/L: 11.2043 
 
 Surface and Volume Properties
  Accessible surface: 373.245  Positive charged surface: 142.408  Negative charged surface: 230.837  Volume: 170.375
  Hydrophobic surface: 217.279  Hydrophilic surface: 155.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.