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ALFAAESAR-ZINC00115889

 MMsINC code: MMs00019667
Type: Neutral
Formula: C10H8O2S2
SMILES:   s1cc(S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C10H8O2S2/c11-14(12,10-6-7-13-8-10)9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -3.00318  SlogP: 2.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156135  Sterimol/B1: 3.00005  Sterimol/B2: 3.56638  Sterimol/B3: 4.14571
  Sterimol/B4: 4.81657  Sterimol/L: 11.515 
 
 Surface and Volume Properties
  Accessible surface: 392.635  Positive charged surface: 144.083  Negative charged surface: 248.552  Volume: 189.875
  Hydrophobic surface: 335.842  Hydrophilic surface: 56.793
 
 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.