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APOLLO-ZINC00158752

 MMsINC code: MMs00045097
Type: Neutral
Formula: C6H5BrOS
SMILES:   BrCC(=O)c1sccc1
InChI:   InChI=1/C6H5BrOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.075 g/mol  logS: -2.58999  SlogP: 2.3257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221742  Sterimol/B1: 2.37312  Sterimol/B2: 2.37698  Sterimol/B3: 3.2131
  Sterimol/B4: 4.04418  Sterimol/L: 11.0753 
 
 Surface and Volume Properties
  Accessible surface: 329.044  Positive charged surface: 106.166  Negative charged surface: 222.878  Volume: 144.125
  Hydrophobic surface: 203.664  Hydrophilic surface: 125.38
 
 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.