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PUBCHEM-ZINC06502172

 MMsINC code: MMs03771435
Type: Neutral
Formula: C9H10BrNO2S2
SMILES:   Br\C(\SC)=N/S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H10BrNO2S2/c1-7-3-5-8(6-4-7)15(12,13)11-9(10)14-2/h3-6H,1-2H3/b11-9+

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Potential Energy
Epot(MMFF94)=15.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.22 g/mol  logS: -4.73486  SlogP: 2.79762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130473  Sterimol/B1: 3.61769  Sterimol/B2: 3.61886  Sterimol/B3: 3.72428
  Sterimol/B4: 5.38042  Sterimol/L: 13.4529 
 
 Surface and Volume Properties
  Accessible surface: 460.131  Positive charged surface: 181.89  Negative charged surface: 278.241  Volume: 228.25
  Hydrophobic surface: 366.111  Hydrophilic surface: 94.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.