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APOLLO-ZINC02379096

 MMsINC code: MMs00051482
Type: Neutral
Formula: C4H8O2S2
SMILES:   S(SCC=C)(=O)(=O)C
InChI:   InChI=1/C4H8O2S2/c1-3-4-7-8(2,5)6/h3H,1,4H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.27767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.238 g/mol  logS: -1.30174  SlogP: 0.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110275  Sterimol/B1: 2.15106  Sterimol/B2: 2.80973  Sterimol/B3: 3.71693
  Sterimol/B4: 4.07759  Sterimol/L: 9.98606 
 
 Surface and Volume Properties
  Accessible surface: 309.809  Positive charged surface: 139.692  Negative charged surface: 170.117  Volume: 128.75
  Hydrophobic surface: 148.463  Hydrophilic surface: 161.346
 
 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.