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PUBCHEM-ZINC06019695

 MMsINC code: MMs03494943
Type: Neutral
Formula: C5H10OS2
SMILES:   S(CC(=O)CSC)C
InChI:   InChI=1/C5H10OS2/c1-7-3-5(6)4-8-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.266 g/mol  logS: -1.90565  SlogP: 1.2815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354664  Sterimol/B1: 2.21236  Sterimol/B2: 2.37464  Sterimol/B3: 2.37584
  Sterimol/B4: 3.60671  Sterimol/L: 13.0615 
 
 Surface and Volume Properties
  Accessible surface: 349.412  Positive charged surface: 197.569  Negative charged surface: 151.843  Volume: 146.125
  Hydrophobic surface: 238.64  Hydrophilic surface: 110.772
 
 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.