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CHEMDIV-ZINC04732711

 MMsINC code: MMs00945566
Type: Neutral
Formula: C14H14BrNO4S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(cc2)C(OCCC)=O)cc1
InChI:   InChI=1/C14H14BrNO4S2/c1-2-9-20-14(17)10-3-5-11(6-4-10)16-22(18,19)13-8-7-12(15)21-13/h3-8,16H,2,9H2,1H3

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Potential Energy
Epot(MMFF94)=49.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.305 g/mol  logS: -5.32409  SlogP: 3.8782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973246  Sterimol/B1: 3.91702  Sterimol/B2: 4.54413  Sterimol/B3: 4.98806
  Sterimol/B4: 5.22464  Sterimol/L: 16.2363 
 
 Surface and Volume Properties
  Accessible surface: 597.737  Positive charged surface: 274.274  Negative charged surface: 323.463  Volume: 310.25
  Hydrophobic surface: 454.222  Hydrophilic surface: 143.515
 
 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.