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PUBCHEM-ZINC05848171

 MMsINC code: MMs03415043
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(O)(=O)CCN1CCOCC1
InChI:   InChI=1/C6H13NO3S/c8-11(9)6-3-7-1-4-10-5-2-7/h1-6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 0.05006  SlogP: -1.0254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955489  Sterimol/B1: 2.42323  Sterimol/B2: 3.04549  Sterimol/B3: 3.10837
  Sterimol/B4: 5.20683  Sterimol/L: 11.9219 
 
 Surface and Volume Properties
  Accessible surface: 359.217  Positive charged surface: 287.917  Negative charged surface: 71.3003  Volume: 159.75
  Hydrophobic surface: 231.486  Hydrophilic surface: 127.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.