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NCID-ZINC01712061

 MMsINC code: MMs02338897
Type: Neutral
Formula: C7H7BrO2S
SMILES:   BrCS(=O)(=O)c1ccccc1
InChI:   InChI=1/C7H7BrO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.101 g/mol  logS: -2.3246  SlogP: 1.8127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142388  Sterimol/B1: 3.46973  Sterimol/B2: 3.67155  Sterimol/B3: 3.73765
  Sterimol/B4: 3.82381  Sterimol/L: 10.3413 
 
 Surface and Volume Properties
  Accessible surface: 352.805  Positive charged surface: 135.328  Negative charged surface: 217.477  Volume: 167.125
  Hydrophobic surface: 212.919  Hydrophilic surface: 139.886
 
 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.