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PUBCHEM-ZINC05138954

 MMsINC code: MMs03210958
Type: Neutral
Formula: C12H12S2
SMILES:   SCc1c2c(ccc1)cccc2CS
InChI:   InChI=1/C12H12S2/c13-7-10-5-1-3-9-4-2-6-11(8-14)12(9)10/h1-6,13-14H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -5.1868  SlogP: 4.2322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258164  Sterimol/B1: 2.39302  Sterimol/B2: 2.42841  Sterimol/B3: 2.75694
  Sterimol/B4: 7.53785  Sterimol/L: 10.0938 
 
 Surface and Volume Properties
  Accessible surface: 399.772  Positive charged surface: 193.712  Negative charged surface: 196.567  Volume: 206.5
  Hydrophobic surface: 302.461  Hydrophilic surface: 97.311
 
 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.