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CHEMBRIDGE-ZINC01188582

 MMsINC code: MMs00684120
Type: Neutral
Formula: C13H12BrNO3S2
SMILES:   Brc1cc(\C=C\2/SC(=S)N(C)C/2=O)c(O)c(OCC)c1
InChI:   InChI=1/C13H12BrNO3S2/c1-3-18-9-6-8(14)4-7(11(9)16)5-10-12(17)15(2)13(19)20-10/h4-6,16H,3H2,1-2H3/b10-5-

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Potential Energy
Epot(MMFF94)=79.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.279 g/mol  logS: -5.34398  SlogP: 3.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160959  Sterimol/B1: 2.81662  Sterimol/B2: 3.13004  Sterimol/B3: 3.21333
  Sterimol/B4: 6.74825  Sterimol/L: 16.6681 
 
 Surface and Volume Properties
  Accessible surface: 547.557  Positive charged surface: 267.644  Negative charged surface: 279.913  Volume: 286.75
  Hydrophobic surface: 338.715  Hydrophilic surface: 208.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.