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COMBIBLOCK-ZINC00299547

 MMsINC code: MMs01120249
Type: Neutral
Formula: C9H12BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)NC(C)C)cc1
InChI:   InChI=1/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3

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Potential Energy
Epot(MMFF94)=5.15514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.17 g/mol  logS: -2.96767  SlogP: 2.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172237  Sterimol/B1: 3.25326  Sterimol/B2: 3.383  Sterimol/B3: 4.11743
  Sterimol/B4: 5.22555  Sterimol/L: 12.6658 
 
 Surface and Volume Properties
  Accessible surface: 421.811  Positive charged surface: 183.819  Negative charged surface: 237.993  Volume: 212.5
  Hydrophobic surface: 304.335  Hydrophilic surface: 117.476
 
 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.