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PUBCHEM-ZINC00619151

 MMsINC code: MMs02714081
Type: Neutral
Formula: C14H14BrNO2S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C14H14BrNO2S/c1-10-3-8-14(9-11(10)2)19(17,18)16-13-6-4-12(15)5-7-13/h3-9,16H,1-2H3

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Potential Energy
Epot(MMFF94)=41.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.241 g/mol  logS: -5.08495  SlogP: 3.86674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157003  Sterimol/B1: 3.3492  Sterimol/B2: 3.74977  Sterimol/B3: 4.06336
  Sterimol/B4: 7.11316  Sterimol/L: 12.9752 
 
 Surface and Volume Properties
  Accessible surface: 506.587  Positive charged surface: 233.556  Negative charged surface: 273.03  Volume: 274.5
  Hydrophobic surface: 424.987  Hydrophilic surface: 81.6
 
 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.