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ACROSORGANICS-ZINC00096540

 MMsINC code: MMs00003944
Type: Neutral
Formula: C6H5BrOS
SMILES:   Brc1sc(cc1)C(=O)C
InChI:   InChI=1/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.075 g/mol  logS: -2.90547  SlogP: 2.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226799  Sterimol/B1: 2.37457  Sterimol/B2: 2.37554  Sterimol/B3: 3.65532
  Sterimol/B4: 4.15059  Sterimol/L: 10.8207 
 
 Surface and Volume Properties
  Accessible surface: 328.989  Positive charged surface: 107.65  Negative charged surface: 221.34  Volume: 146.875
  Hydrophobic surface: 288.389  Hydrophilic surface: 40.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.