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ALFAAESAR-ZINC02583440

 MMsINC code: MMs00024140
Type: Neutral
Formula: C7H7BrO2S
SMILES:   Brc1sc(cc1)C(OCC)=O
InChI:   InChI=1/C7H7BrO2S/c1-2-10-7(9)5-3-4-6(8)11-5/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.101 g/mol  logS: -3.30214  SlogP: 2.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198641  Sterimol/B1: 2.37527  Sterimol/B2: 2.37624  Sterimol/B3: 3.79316
  Sterimol/B4: 4.37203  Sterimol/L: 12.9449 
 
 Surface and Volume Properties
  Accessible surface: 384.336  Positive charged surface: 158.974  Negative charged surface: 225.363  Volume: 170
  Hydrophobic surface: 320.823  Hydrophilic surface: 63.513
 
 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.