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PUBCHEM-ZINC06184847

 MMsINC code: MMs03585842
Type: Neutral
Formula: C8H16OS2
SMILES:   SC(CCCCC=O)CCS
InChI:   InChI=1/C8H16OS2/c9-6-3-1-2-4-8(11)5-7-10/h6,8,10-11H,1-5,7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.347 g/mol  logS: -2.28901  SlogP: 2.364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621733  Sterimol/B1: 2.66611  Sterimol/B2: 2.70867  Sterimol/B3: 3.24755
  Sterimol/B4: 4.5165  Sterimol/L: 15.116 
 
 Surface and Volume Properties
  Accessible surface: 420.258  Positive charged surface: 267.65  Negative charged surface: 152.608  Volume: 191.5
  Hydrophobic surface: 261.773  Hydrophilic surface: 158.485
 
 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.