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CHEMDIV-ZINC00180207

 MMsINC code: MMs00836116
Type: Neutral
Formula: C14H14BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C14H14BrNO2S/c1-10-3-6-13(9-11(10)2)16-19(17,18)14-7-4-12(15)5-8-14/h3-9,16H,1-2H3

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Potential Energy
Epot(MMFF94)=47.0191 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: 0.229871  Sterimol/B1: 2.93381  Sterimol/B2: 4.96362  Sterimol/B3: 5.17552
  Sterimol/B4: 5.55167  Sterimol/L: 12.7792 
 
 Surface and Volume Properties
  Accessible surface: 510.297  Positive charged surface: 225.597  Negative charged surface: 284.699  Volume: 272.75
  Hydrophobic surface: 429.199  Hydrophilic surface: 81.098
 
 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.