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NCID-ZINC01765856

 MMsINC code: MMs02369666
Type: Neutral
Formula: C11H14Br2O3S
SMILES:   Brc1ccc(S(OCC(CBr)(C)C)(=O)=O)cc1
InChI:   InChI=1/C11H14Br2O3S/c1-11(2,7-12)8-16-17(14,15)10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=50.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.104 g/mol  logS: -4.56936  SlogP: 3.5755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171633  Sterimol/B1: 3.57507  Sterimol/B2: 4.00172  Sterimol/B3: 4.12318
  Sterimol/B4: 5.16605  Sterimol/L: 14.4071 
 
 Surface and Volume Properties
  Accessible surface: 503.696  Positive charged surface: 187.408  Negative charged surface: 316.288  Volume: 268.625
  Hydrophobic surface: 326.434  Hydrophilic surface: 177.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.