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NCID-ZINC01752251

 MMsINC code: MMs02362572
Type: Neutral
Formula: C6H6BrN3O2S
SMILES:   BrCC(=O)Nc1sc(nc1)C(=O)N
InChI:   InChI=1/C6H6BrN3O2S/c7-1-3(11)10-4-2-9-6(13-4)5(8)12/h2H,1H2,(H2,8,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=47.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.103 g/mol  logS: -1.94533  SlogP: 0.5754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00814249  Sterimol/B1: 2.37386  Sterimol/B2: 2.37625  Sterimol/B3: 2.52978
  Sterimol/B4: 5.60497  Sterimol/L: 13.7225 
 
 Surface and Volume Properties
  Accessible surface: 400.076  Positive charged surface: 205.748  Negative charged surface: 194.327  Volume: 179.625
  Hydrophobic surface: 130.862  Hydrophilic surface: 269.214
 
 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.