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PUBCHEM-ZINC06094979

 MMsINC code: MMs03541057
Type: Neutral
Formula: C10H6OS2
SMILES:   S1S(=O)c2c3c(ccc2)cccc13
InChI:   InChI=1/C10H6OS2/c11-13-9-6-2-4-7-3-1-5-8(12-13)10(7)9/h1-6H/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -4.83509  SlogP: 2.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165001  Sterimol/B1: 2.49068  Sterimol/B2: 2.70525  Sterimol/B3: 3.95605
  Sterimol/B4: 5.67758  Sterimol/L: 10.0112 
 
 Surface and Volume Properties
  Accessible surface: 354.706  Positive charged surface: 154.417  Negative charged surface: 189.218  Volume: 172.5
  Hydrophobic surface: 291.822  Hydrophilic surface: 62.884
 
 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.