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ENAMINE-ZINC03343960

 MMsINC code: MMs01384915
Type: Neutral
Formula: C11H6Br2O4S
SMILES:   Brc1oc(cc1)C(OCC(=O)c1sc(Br)cc1)=O
InChI:   InChI=1/C11H6Br2O4S/c12-9-3-1-7(17-9)11(15)16-5-6(14)8-2-4-10(13)18-8/h1-4H,5H2

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Potential Energy
Epot(MMFF94)=40.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.039 g/mol  logS: -6.2274  SlogP: 3.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00405456  Sterimol/B1: 2.37464  Sterimol/B2: 2.37545  Sterimol/B3: 3.01742
  Sterimol/B4: 5.93146  Sterimol/L: 16.9395 
 
 Surface and Volume Properties
  Accessible surface: 527.5  Positive charged surface: 151.534  Negative charged surface: 375.965  Volume: 257.875
  Hydrophobic surface: 434.794  Hydrophilic surface: 92.706
 
 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.