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PUBCHEM-ZINC05600523

 MMsINC code: MMs03320395
Type: Neutral
Formula: C3H4O3S
SMILES:   S1(OC(=O)CC1)=O
InChI:   InChI=1/C3H4O3S/c4-3-1-2-7(5)6-3/h1-2H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.35597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.128 g/mol  logS: -0.40204  SlogP: -0.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291831  Sterimol/B1: 2.24347  Sterimol/B2: 2.47905  Sterimol/B3: 2.70559
  Sterimol/B4: 4.77922  Sterimol/L: 7.26434 
 
 Surface and Volume Properties
  Accessible surface: 243.524  Positive charged surface: 143.239  Negative charged surface: 100.285  Volume: 88.375
  Hydrophobic surface: 101.531  Hydrophilic surface: 141.993
 
 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.