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NCID-ZINC01665524

 MMsINC code: MMs02301670
Type: Neutral
Formula: C6H12O2S
SMILES:   S(CCOC(=O)C)CC
InChI:   InChI=1/C6H12O2S/c1-3-9-5-4-8-6(2)7/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -1.32516  SlogP: 1.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323506  Sterimol/B1: 2.37526  Sterimol/B2: 2.51224  Sterimol/B3: 3.09053
  Sterimol/B4: 3.09207  Sterimol/L: 13.6351 
 
 Surface and Volume Properties
  Accessible surface: 374.143  Positive charged surface: 254.829  Negative charged surface: 119.314  Volume: 150
  Hydrophobic surface: 269.981  Hydrophilic surface: 104.162
 
 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.