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NCID-ZINC01668515

 MMsINC code: MMs02304593
Type: Neutral
Formula: C8H10O3S2
SMILES:   S(SCCO)(=O)(=O)c1ccccc1
InChI:   InChI=1/C8H10O3S2/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5,9H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.297 g/mol  logS: -2.42683  SlogP: 1.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923673  Sterimol/B1: 3.13471  Sterimol/B2: 3.3979  Sterimol/B3: 3.62498
  Sterimol/B4: 5.69506  Sterimol/L: 11.6338 
 
 Surface and Volume Properties
  Accessible surface: 388.013  Positive charged surface: 193.27  Negative charged surface: 194.743  Volume: 183.375
  Hydrophobic surface: 241.537  Hydrophilic surface: 146.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.