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CHEMDIV-ZINC02838268

 MMsINC code: MMs00888213
Type: Neutral
Formula: C13H12BrNO4S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(cc2)C(OCC)=O)cc1
InChI:   InChI=1/C13H12BrNO4S2/c1-2-19-13(16)9-3-5-10(6-4-9)15-21(17,18)12-8-7-11(14)20-12/h3-8,15H,2H2,1H3

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Potential Energy
Epot(MMFF94)=49.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.278 g/mol  logS: -5.12232  SlogP: 3.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128817  Sterimol/B1: 3.30243  Sterimol/B2: 4.97769  Sterimol/B3: 5.09471
  Sterimol/B4: 5.16595  Sterimol/L: 15.3639 
 
 Surface and Volume Properties
  Accessible surface: 566.389  Positive charged surface: 247.38  Negative charged surface: 319.009  Volume: 290.5
  Hydrophobic surface: 421.771  Hydrophilic surface: 144.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.