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NCID-ZINC01603334

 MMsINC code: MMs02256031
Type: Neutral
Formula: C6H12O2S
SMILES:   S(CC(OCC)=O)CC
InChI:   InChI=1/C6H12O2S/c1-3-8-6(7)5-9-4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -1.64501  SlogP: 1.3026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312559  Sterimol/B1: 2.20363  Sterimol/B2: 2.37499  Sterimol/B3: 2.37601
  Sterimol/B4: 3.65615  Sterimol/L: 13.7523 
 
 Surface and Volume Properties
  Accessible surface: 365.477  Positive charged surface: 259.062  Negative charged surface: 106.416  Volume: 147.625
  Hydrophobic surface: 247.704  Hydrophilic surface: 117.773
 
 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.