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PUBCHEM-ZINC05158123

 MMsINC code: MMs03214446
Type: Neutral
Formula: C12H8O2S2
SMILES:   s1c(ccc1C#CC)-c1sc(cc1)C(O)=O
InChI:   InChI=1/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -4.55421  SlogP: 3.54621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00353568  Sterimol/B1: 2.37462  Sterimol/B2: 2.37549  Sterimol/B3: 3.36401
  Sterimol/B4: 4.29705  Sterimol/L: 16.6025 
 
 Surface and Volume Properties
  Accessible surface: 467.29  Positive charged surface: 198.594  Negative charged surface: 268.697  Volume: 219.875
  Hydrophobic surface: 341.982  Hydrophilic surface: 125.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03214447
PUBCHEM-ZINC05158123