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PUBCHEM-ZINC00469493

 MMsINC code: MMs02687806
Type: Neutral
Formula: C12H12BrNO2S2
SMILES:   Brc1sc(S(=O)(=O)Nc2c(cccc2C)C)cc1
InChI:   InChI=1/C12H12BrNO2S2/c1-8-4-3-5-9(2)12(8)14-18(15,16)11-7-6-10(13)17-11/h3-7,14H,1-2H3

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Potential Energy
Epot(MMFF94)=53.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.269 g/mol  logS: -4.73432  SlogP: 3.92824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2691  Sterimol/B1: 2.5034  Sterimol/B2: 3.06559  Sterimol/B3: 6.41098
  Sterimol/B4: 6.7684  Sterimol/L: 11.7819 
 
 Surface and Volume Properties
  Accessible surface: 476.458  Positive charged surface: 196.904  Negative charged surface: 279.554  Volume: 262
  Hydrophobic surface: 409.726  Hydrophilic surface: 66.732
 
 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.