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PUBCHEM-ZINC05439934

 MMsINC code: MMs03269658
Type: Neutral
Formula: C8H14O2S2
SMILES:   S(SC(C=O)(C)C)C(C=O)(C)C
InChI:   InChI=1/C8H14O2S2/c1-7(2,5-9)11-12-8(3,4)6-10/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: -3.06016  SlogP: 2.3228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169224  Sterimol/B1: 2.34424  Sterimol/B2: 2.82616  Sterimol/B3: 3.94221
  Sterimol/B4: 4.92336  Sterimol/L: 11.6297 
 
 Surface and Volume Properties
  Accessible surface: 399.762  Positive charged surface: 244.68  Negative charged surface: 155.082  Volume: 195.125
  Hydrophobic surface: 205.439  Hydrophilic surface: 194.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.