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ENAMINE-ZINC02649066

 MMsINC code: MMs01274118
Type: Neutral
Formula: C13H11BrO4S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1cc(oc1C)C
InChI:   InChI=1/C13H11BrO4S/c1-7-5-9(8(2)18-7)13(16)17-6-10(15)11-3-4-12(14)19-11/h3-5H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=42.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.197 g/mol  logS: -5.29961  SlogP: 3.76014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936156  Sterimol/B1: 2.31621  Sterimol/B2: 2.51201  Sterimol/B3: 2.51202
  Sterimol/B4: 6.77103  Sterimol/L: 17.3132 
 
 Surface and Volume Properties
  Accessible surface: 540.366  Positive charged surface: 225.912  Negative charged surface: 314.454  Volume: 267.125
  Hydrophobic surface: 460.551  Hydrophilic surface: 79.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.