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PUBCHEM-ZINC06019887

 MMsINC code: MMs03495068
Type: Neutral
Formula: C12H12S2
SMILES:   S(C)c1cc2c(cc(SC)cc2)cc1
InChI:   InChI=1/C12H12S2/c1-13-11-5-3-10-8-12(14-2)6-4-9(10)7-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -5.30556  SlogP: 4.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00993992  Sterimol/B1: 2.37487  Sterimol/B2: 2.37547  Sterimol/B3: 3.88835
  Sterimol/B4: 4.09572  Sterimol/L: 15.3243 
 
 Surface and Volume Properties
  Accessible surface: 429.135  Positive charged surface: 199.056  Negative charged surface: 219.417  Volume: 215.375
  Hydrophobic surface: 344.719  Hydrophilic surface: 84.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.