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PUBCHEM-ZINC06268859

 MMsINC code: MMs03649669
Type: Neutral
Formula: C6H12OS2
SMILES:   S(C(S(C)=[CH2])C=O)(C)=[CH2]
InChI:   InChI=1/C6H12OS2/c1-8(2)6(5-7)9(3)4/h5-6H,1,3H2,2,4H3/t6-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.293 g/mol  logS: -1.1899  SlogP: 0.59078  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232573  Sterimol/B1: 2.52719  Sterimol/B2: 3.24536  Sterimol/B3: 4.74812
  Sterimol/B4: 4.8222  Sterimol/L: 9.99021 
 
 Surface and Volume Properties
  Accessible surface: 343.047  Positive charged surface: 185.534  Negative charged surface: 157.514  Volume: 159.25
  Hydrophobic surface: 259.894  Hydrophilic surface: 83.153
 
 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.