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NCID-ZINC01679957

 MMsINC code: MMs02314438
Type: Neutral
Formula: C10H13BrO2S
SMILES:   BrC(C(S(=O)(=O)c1ccccc1)C)C
InChI:   InChI=1/C10H13BrO2S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-9H,1-2H3/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.182 g/mol  logS: -3.27352  SlogP: 3.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116558  Sterimol/B1: 2.15568  Sterimol/B2: 2.37394  Sterimol/B3: 4.68765
  Sterimol/B4: 5.44109  Sterimol/L: 12.3044 
 
 Surface and Volume Properties
  Accessible surface: 406.177  Positive charged surface: 194.214  Negative charged surface: 211.963  Volume: 215.75
  Hydrophobic surface: 268.831  Hydrophilic surface: 137.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.