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NCID-ZINC01693869

 MMsINC code: MMs02325279
Type: Neutral
Formula: C3H4O4S
SMILES:   S1(OC(=O)CC1)(=O)=O
InChI:   InChI=1/C3H4O4S/c4-3-1-2-8(5,6)7-3/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.127 g/mol  logS: -0.25256  SlogP: -0.7369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.313774  Sterimol/B1: 2.78459  Sterimol/B2: 2.94319  Sterimol/B3: 3.19328
  Sterimol/B4: 4.00195  Sterimol/L: 7.5375 
 
 Surface and Volume Properties
  Accessible surface: 257.681  Positive charged surface: 102.491  Negative charged surface: 155.19  Volume: 93.375
  Hydrophobic surface: 100.427  Hydrophilic surface: 157.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.