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PUBCHEM-ZINC00334271

 MMsINC code: MMs02657305
Type: Neutral
Formula: C8H6S2
SMILES:   s1cc(cc1)-c1ccsc1
InChI:   InChI=1/C8H6S2/c1-3-9-5-7(1)8-2-4-10-6-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -3.11876  SlogP: 3.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.53597e-07  Sterimol/B1: 2.18648  Sterimol/B2: 2.18807  Sterimol/B3: 3.12862
  Sterimol/B4: 4.53244  Sterimol/L: 10.7866 
 
 Surface and Volume Properties
  Accessible surface: 335.687  Positive charged surface: 96.1426  Negative charged surface: 228.473  Volume: 152
  Hydrophobic surface: 335.687  Hydrophilic surface: 0
 
 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.