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ASINEX-ZINC00134516

 MMsINC code: MMs00080864
Type: Neutral
Formula: C10H13BrO2S
SMILES:   Brc1ccc(S(=O)(=O)C(C)(C)C)cc1
InChI:   InChI=1/C10H13BrO2S/c1-10(2,3)14(12,13)9-6-4-8(11)5-7-9/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=37.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.182 g/mol  logS: -3.59759  SlogP: 3.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169382  Sterimol/B1: 2.37263  Sterimol/B2: 2.37574  Sterimol/B3: 4.81515
  Sterimol/B4: 4.87349  Sterimol/L: 12.7988 
 
 Surface and Volume Properties
  Accessible surface: 419.416  Positive charged surface: 175.814  Negative charged surface: 243.603  Volume: 219.75
  Hydrophobic surface: 315.832  Hydrophilic surface: 103.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.