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NCID-ZINC04429715

 MMsINC code: MMs02387689
Type: Neutral
Formula: C6H14OS2
SMILES:   S(SCCC)(=O)CCC
InChI:   InChI=1/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.22619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.309 g/mol  logS: -2.01295  SlogP: 2.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580431  Sterimol/B1: 2.44646  Sterimol/B2: 3.12269  Sterimol/B3: 3.41134
  Sterimol/B4: 4.23748  Sterimol/L: 13.1755 
 
 Surface and Volume Properties
  Accessible surface: 379.165  Positive charged surface: 259.3  Negative charged surface: 119.866  Volume: 164.75
  Hydrophobic surface: 260.312  Hydrophilic surface: 118.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.