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PUBCHEM-ZINC02993068

 MMsINC code: MMs02976604
Type: Neutral
Formula: C13H18BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NC(CC(C)C)C(OC)=O)cc1
InChI:   InChI=1/C13H18BrNO4S/c1-9(2)8-12(13(16)19-3)15-20(17,18)11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.26 g/mol  logS: -4.28084  SlogP: 2.3151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147782  Sterimol/B1: 2.91718  Sterimol/B2: 4.35736  Sterimol/B3: 4.85836
  Sterimol/B4: 6.02225  Sterimol/L: 15.2527 
 
 Surface and Volume Properties
  Accessible surface: 527.984  Positive charged surface: 286.153  Negative charged surface: 241.832  Volume: 291.125
  Hydrophobic surface: 400.522  Hydrophilic surface: 127.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.