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PUBCHEM-ZINC06292515

 MMsINC code: MMs03659951
Type: Neutral
Formula: C2H5O2S+
SMILES:   [SH2+]CC(O)=O
InChI:   InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 93.126 g/mol  logS: -0.56674  SlogP: -0.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082795  Sterimol/B1: 2.28088  Sterimol/B2: 2.34034  Sterimol/B3: 2.51117
  Sterimol/B4: 3.69629  Sterimol/L: 8.32323 
 
 Surface and Volume Properties
  Accessible surface: 236.453  Positive charged surface: 125.595  Negative charged surface: 110.858  Volume: 76.875
  Hydrophobic surface: 101.007  Hydrophilic surface: 135.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.