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CHEMBLOCK-ZINC00062060

 MMsINC code: MMs00492366
Type: Neutral
Formula: C12H12S2
SMILES:   S(C)c1c2c(ccc1)c(SC)ccc2
InChI:   InChI=1/C12H12S2/c1-13-11-7-3-6-10-9(11)5-4-8-12(10)14-2/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6759 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: 0.0122989  Sterimol/B1: 2.3765  Sterimol/B2: 2.38012  Sterimol/B3: 4.1749
  Sterimol/B4: 5.17644  Sterimol/L: 13.926 
 
 Surface and Volume Properties
  Accessible surface: 416.514  Positive charged surface: 201.241  Negative charged surface: 205.023  Volume: 215.125
  Hydrophobic surface: 348.363  Hydrophilic surface: 68.151
 
 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.