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PUBCHEM-ZINC05889216

 MMsINC code: MMs03430810
Type: Neutral
Formula: C12H11BrN2O2S2
SMILES:   Brc1sc(cc1)/C(=N/NS(=O)(=O)c1ccccc1)/C
InChI:   InChI=1/C12H11BrN2O2S2/c1-9(11-7-8-12(13)18-11)14-15-19(16,17)10-5-3-2-4-6-10/h2-8,15H,1H3/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.268 g/mol  logS: -5.02712  SlogP: 3.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127295  Sterimol/B1: 2.04549  Sterimol/B2: 3.01863  Sterimol/B3: 5.21678
  Sterimol/B4: 8.5806  Sterimol/L: 13.6776 
 
 Surface and Volume Properties
  Accessible surface: 525.063  Positive charged surface: 200.065  Negative charged surface: 324.997  Volume: 271.125
  Hydrophobic surface: 440.461  Hydrophilic surface: 84.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.