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ALFAAESAR-ZINC00115886

 MMsINC code: MMs00019666
Type: Neutral
Formula: C10H8O2S2
SMILES:   s1cccc1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C10H8O2S2/c11-14(12,10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -3.31444  SlogP: 2.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164224  Sterimol/B1: 2.21761  Sterimol/B2: 3.60536  Sterimol/B3: 3.98622
  Sterimol/B4: 5.02613  Sterimol/L: 11.6361 
 
 Surface and Volume Properties
  Accessible surface: 393.939  Positive charged surface: 152.928  Negative charged surface: 241.012  Volume: 192.5
  Hydrophobic surface: 335.725  Hydrophilic surface: 58.214
 
 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.