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OTAVA-ZINC00361726

 MMsINC code: MMs02554998
Type: Neutral
Formula: C13H12BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C13H12BrNO2S/c1-10-4-2-3-5-13(10)15-18(16,17)12-8-6-11(14)7-9-12/h2-9,15H,1H3

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Potential Energy
Epot(MMFF94)=42.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.214 g/mol  logS: -4.29758  SlogP: 3.55832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310936  Sterimol/B1: 2.1021  Sterimol/B2: 3.44088  Sterimol/B3: 5.88389
  Sterimol/B4: 6.3639  Sterimol/L: 11.8078 
 
 Surface and Volume Properties
  Accessible surface: 478.188  Positive charged surface: 197.531  Negative charged surface: 280.657  Volume: 255.125
  Hydrophobic surface: 403.876  Hydrophilic surface: 74.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.