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PUBCHEM-ZINC05183235

 MMsINC code: MMs03221383
Type: Neutral
Formula: C3H6O2S
SMILES:   SC(CO)C=O
InChI:   InChI=1/C3H6O2S/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.145 g/mol  logS: -0.40901  SlogP: -0.524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24841  Sterimol/B1: 2.51546  Sterimol/B2: 3.03362  Sterimol/B3: 3.20406
  Sterimol/B4: 4.0826  Sterimol/L: 7.83549 
 
 Surface and Volume Properties
  Accessible surface: 257.154  Positive charged surface: 159.636  Negative charged surface: 97.5176  Volume: 92
  Hydrophobic surface: 100.955  Hydrophilic surface: 156.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.