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PUBCHEM-ZINC05842938

 MMsINC code: MMs03411798
Type: Neutral
Formula: C6H12S2
SMILES:   S1SCCC1CCC
InChI:   InChI=1/C6H12S2/c1-2-3-6-4-5-7-8-6/h6H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.294 g/mol  logS: -3.08103  SlogP: 2.9402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12026  Sterimol/B1: 2.67636  Sterimol/B2: 2.77969  Sterimol/B3: 3.39887
  Sterimol/B4: 4.30942  Sterimol/L: 10.8828 
 
 Surface and Volume Properties
  Accessible surface: 331.239  Positive charged surface: 207.446  Negative charged surface: 123.793  Volume: 147.875
  Hydrophobic surface: 221.24  Hydrophilic surface: 109.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.