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ACROSORGANICS-ZINC01561509

 MMsINC code: MMs00009228
Type: Neutral
Formula: C4H6O2S
SMILES:   S(=O)(=O)(C=C)C=C
InChI:   InChI=1/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.156 g/mol  logS: -0.22767  SlogP: 0.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162963  Sterimol/B1: 2.13448  Sterimol/B2: 2.86604  Sterimol/B3: 3.05674
  Sterimol/B4: 3.54304  Sterimol/L: 9.47996 
 
 Surface and Volume Properties
  Accessible surface: 278.868  Positive charged surface: 118.138  Negative charged surface: 160.73  Volume: 104.875
  Hydrophobic surface: 138.327  Hydrophilic surface: 140.541
 
 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.