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ACROSORGANICS-ZINC00407006

 MMsINC code: MMs00007860
Type: Neutral
Formula: C5H10O2S
SMILES:   S(CC(OCC)=O)C
InChI:   InChI=1/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: -1.3178  SlogP: 0.9125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037979  Sterimol/B1: 2.11254  Sterimol/B2: 2.37474  Sterimol/B3: 2.37577
  Sterimol/B4: 3.89984  Sterimol/L: 12.5092 
 
 Surface and Volume Properties
  Accessible surface: 337.167  Positive charged surface: 219.206  Negative charged surface: 117.961  Volume: 130.75
  Hydrophobic surface: 232.4  Hydrophilic surface: 104.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.