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NCID-ZINC01586800

 MMsINC code: MMs02242785
Type: Neutral
Formula: C7H14O2S
SMILES:   S(CCC(OCC)=O)CC
InChI:   InChI=1/C7H14O2S/c1-3-9-7(8)5-6-10-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.04469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: -1.52693  SlogP: 1.6927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278991  Sterimol/B1: 2.3751  Sterimol/B2: 2.37598  Sterimol/B3: 2.64018
  Sterimol/B4: 3.47719  Sterimol/L: 14.9463 
 
 Surface and Volume Properties
  Accessible surface: 401.119  Positive charged surface: 287.051  Negative charged surface: 114.069  Volume: 168.5
  Hydrophobic surface: 282.856  Hydrophilic surface: 118.263
 
 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.