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PUBCHEM-ZINC06487426

 MMsINC code: MMs03762262
Type: Neutral
Formula: C6H10OS2
SMILES:   S1CC1C(SC(=O)C)C
InChI:   InChI=1/C6H10OS2/c1-4(6-3-8-6)9-5(2)7/h4,6H,3H2,1-2H3/t4-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.277 g/mol  logS: -2.44502  SlogP: 1.77  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985026  Sterimol/B1: 2.10629  Sterimol/B2: 2.93549  Sterimol/B3: 3.62006
  Sterimol/B4: 5.34993  Sterimol/L: 10.5625 
 
 Surface and Volume Properties
  Accessible surface: 340.037  Positive charged surface: 180.584  Negative charged surface: 159.453  Volume: 151
  Hydrophobic surface: 219.82  Hydrophilic surface: 120.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.