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PUBCHEM-ZINC06709672

 MMsINC code: MMs03845329
Type: Neutral
Formula: C13H13BrN2O2S2
SMILES:   Brc1sc(cc1)\C=N\NS(=O)(=O)c1ccc(cc1)CC
InChI:   InChI=1/C13H13BrN2O2S2/c1-2-10-3-6-12(7-4-10)20(17,18)16-15-9-11-5-8-13(14)19-11/h3-9,16H,2H2,1H3/b15-9+

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Potential Energy
Epot(MMFF94)=71.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.295 g/mol  logS: -5.7101  SlogP: 3.38537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736565  Sterimol/B1: 3.35308  Sterimol/B2: 4.11482  Sterimol/B3: 4.84766
  Sterimol/B4: 7.21428  Sterimol/L: 15.3818 
 
 Surface and Volume Properties
  Accessible surface: 563.847  Positive charged surface: 244.469  Negative charged surface: 319.378  Volume: 291.375
  Hydrophobic surface: 431.569  Hydrophilic surface: 132.278
 
 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.