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PUBCHEM-ZINC06019889

 MMsINC code: MMs03495069
Type: Neutral
Formula: C8H10S2
SMILES:   S(C)c1cc(SC)ccc1
InChI:   InChI=1/C8H10S2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6787 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: 0.0187235  Sterimol/B1: 2.3748  Sterimol/B2: 2.3753  Sterimol/B3: 3.71266
  Sterimol/B4: 4.19282  Sterimol/L: 12.8976 
 
 Surface and Volume Properties
  Accessible surface: 363.05  Positive charged surface: 172.241  Negative charged surface: 190.809  Volume: 167.375
  Hydrophobic surface: 276.146  Hydrophilic surface: 86.904
 
 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.