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ACROSORGANICS-ZINC03860471

 MMsINC code: MMs00015425
Type: Neutral
Formula: C2H4O3S
SMILES:   S1(OCCO1)=O
InChI:   InChI=1/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.117 g/mol  logS: -0.50915  SlogP: -0.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21791  Sterimol/B1: 2.17603  Sterimol/B2: 2.49873  Sterimol/B3: 2.6321
  Sterimol/B4: 3.69014  Sterimol/L: 7.25287 
 
 Surface and Volume Properties
  Accessible surface: 227.956  Positive charged surface: 153.469  Negative charged surface: 74.4875  Volume: 77.375
  Hydrophobic surface: 119.012  Hydrophilic surface: 108.944
 
 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.