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PUBCHEM-ZINC02526541

 MMsINC code: MMs02893744
Type: Neutral
Formula: C8H6S2
SMILES:   s1cccc1-c1ccsc1
InChI:   InChI=1/C8H6S2/c1-2-8(10-4-1)7-3-5-9-6-7/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -3.08756  SlogP: 3.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.27353e-06  Sterimol/B1: 2.18685  Sterimol/B2: 2.18723  Sterimol/B3: 3.42219
  Sterimol/B4: 4.24397  Sterimol/L: 10.7877 
 
 Surface and Volume Properties
  Accessible surface: 330.024  Positive charged surface: 111.533  Negative charged surface: 218.491  Volume: 153
  Hydrophobic surface: 330.024  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.