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PUBCHEM-ZINC03137295

 MMsINC code: MMs03000279
Type: Neutral
Formula: C13H19BrO3S
SMILES:   BrC(CC(COS(=O)(=O)c1ccc(cc1)C)C)C
InChI:   InChI=1/C13H19BrO3S/c1-10-4-6-13(7-5-10)18(15,16)17-9-11(2)8-12(3)14/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.262 g/mol  logS: -4.2801  SlogP: 3.92982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103586  Sterimol/B1: 3.83913  Sterimol/B2: 4.04265  Sterimol/B3: 4.29671
  Sterimol/B4: 7.08733  Sterimol/L: 13.1547 
 
 Surface and Volume Properties
  Accessible surface: 523.155  Positive charged surface: 264.412  Negative charged surface: 258.743  Volume: 279.25
  Hydrophobic surface: 342.362  Hydrophilic surface: 180.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.