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NCID-ZINC01679959

 MMsINC code: MMs02314440
Type: Neutral
Formula: C10H13BrO2S
SMILES:   BrC(CS(=O)(=O)c1ccccc1)(C)C
InChI:   InChI=1/C10H13BrO2S/c1-10(2,11)8-14(12,13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=43.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.182 g/mol  logS: -3.27352  SlogP: 3.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116058  Sterimol/B1: 2.54677  Sterimol/B2: 3.26349  Sterimol/B3: 4.01016
  Sterimol/B4: 4.89336  Sterimol/L: 12.6409 
 
 Surface and Volume Properties
  Accessible surface: 421.654  Positive charged surface: 197.627  Negative charged surface: 224.026  Volume: 218.375
  Hydrophobic surface: 285.81  Hydrophilic surface: 135.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.