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PUBCHEM-ZINC05883470

 MMsINC code: MMs03427431
Type: Neutral
Formula: C6H10OS2
SMILES:   S1CC1CCSC(=O)C
InChI:   InChI=1/C6H10OS2/c1-5(7)8-3-2-6-4-9-6/h6H,2-4H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.277 g/mol  logS: -2.31958  SlogP: 1.7716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455592  Sterimol/B1: 2.3657  Sterimol/B2: 2.82222  Sterimol/B3: 3.42449
  Sterimol/B4: 3.71684  Sterimol/L: 12.373 
 
 Surface and Volume Properties
  Accessible surface: 357.868  Positive charged surface: 185.948  Negative charged surface: 171.92  Volume: 151.625
  Hydrophobic surface: 227.785  Hydrophilic surface: 130.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.