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APOLLO-ZINC00165390

 MMsINC code: MMs00047719
Type: Neutral
Formula: C6H6OS2
SMILES:   s1c(ccc1SC)C=O
InChI:   InChI=1/C6H6OS2/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -2.53032  SlogP: 2.2825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178489  Sterimol/B1: 2.37447  Sterimol/B2: 2.37552  Sterimol/B3: 3.65011
  Sterimol/B4: 4.63663  Sterimol/L: 10.8859 
 
 Surface and Volume Properties
  Accessible surface: 320.569  Positive charged surface: 149.029  Negative charged surface: 171.539  Volume: 138.625
  Hydrophobic surface: 212.444  Hydrophilic surface: 108.125
 
 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.