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PUBCHEM-ZINC00339003

 MMsINC code: MMs02658672
Type: Neutral
Formula: C7H8OS2
SMILES:   s1ccc(SC)c1C(=O)C
InChI:   InChI=1/C7H8OS2/c1-5(8)7-6(9-2)3-4-10-7/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -2.52522  SlogP: 2.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285079  Sterimol/B1: 2.37546  Sterimol/B2: 2.37601  Sterimol/B3: 3.32778
  Sterimol/B4: 5.23073  Sterimol/L: 10.4895 
 
 Surface and Volume Properties
  Accessible surface: 337.81  Positive charged surface: 156.215  Negative charged surface: 181.595  Volume: 155.625
  Hydrophobic surface: 270.951  Hydrophilic surface: 66.859
 
 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.