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CHEMDIV-ZINC00479290

 MMsINC code: MMs00853880
Type: Neutral
Formula: C12H12BrNO2S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccccc2CC)cc1
InChI:   InChI=1/C12H12BrNO2S2/c1-2-9-5-3-4-6-10(9)14-18(15,16)12-8-7-11(13)17-12/h3-8,14H,2H2,1H3

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Potential Energy
Epot(MMFF94)=43.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.269 g/mol  logS: -5.08907  SlogP: 3.87377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384942  Sterimol/B1: 2.57216  Sterimol/B2: 4.62565  Sterimol/B3: 5.53205
  Sterimol/B4: 7.34794  Sterimol/L: 11.0248 
 
 Surface and Volume Properties
  Accessible surface: 480.8  Positive charged surface: 192.719  Negative charged surface: 288.081  Volume: 264.75
  Hydrophobic surface: 386.998  Hydrophilic surface: 93.802
 
 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.