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PUBCHEM-ZINC03165181

 MMsINC code: MMs03004064
Type: Neutral
Formula: C8H10S2
SMILES:   S(C)c1ccc(SC)cc1
InChI:   InChI=1/C8H10S2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -3.42768  SlogP: 3.1304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227505  Sterimol/B1: 1.969  Sterimol/B2: 2.37454  Sterimol/B3: 2.37651
  Sterimol/B4: 5.39159  Sterimol/L: 12.2463 
 
 Surface and Volume Properties
  Accessible surface: 360.283  Positive charged surface: 170.985  Negative charged surface: 189.299  Volume: 166.125
  Hydrophobic surface: 274.374  Hydrophilic surface: 85.909
 
 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.