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CHEMDIV-ZINC01145438

 MMsINC code: MMs00863248
Type: Neutral
Formula: C13H14BrNO3S2
SMILES:   Brc1sc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C13H14BrNO3S2/c1-18-11-4-2-10(3-5-11)8-9-15-20(16,17)13-7-6-12(14)19-13/h2-7,15H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=40.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.295 g/mol  logS: -4.46927  SlogP: 3.04017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725854  Sterimol/B1: 3.35958  Sterimol/B2: 3.77802  Sterimol/B3: 4.88492
  Sterimol/B4: 6.08115  Sterimol/L: 14.9924 
 
 Surface and Volume Properties
  Accessible surface: 570.319  Positive charged surface: 266.473  Negative charged surface: 303.846  Volume: 289.25
  Hydrophobic surface: 473.06  Hydrophilic surface: 97.259
 
 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.