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NCID-ZINC01678135

 MMsINC code: MMs02312986
Type: Neutral
Formula: C6H12O2S
SMILES:   S(CCC(OC)=O)CC
InChI:   InChI=1/C6H12O2S/c1-3-9-5-4-6(7)8-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.17764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -1.19972  SlogP: 1.3026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334855  Sterimol/B1: 2.3753  Sterimol/B2: 2.37533  Sterimol/B3: 2.82734
  Sterimol/B4: 3.08988  Sterimol/L: 13.6722 
 
 Surface and Volume Properties
  Accessible surface: 365.169  Positive charged surface: 273.425  Negative charged surface: 91.7444  Volume: 149.5
  Hydrophobic surface: 266.875  Hydrophilic surface: 98.294
 
 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.