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PUBCHEM-ZINC05430756

 MMsINC code: MMs03267774
Type: Neutral
Formula: C7H17NO2S
SMILES:   S(=O)(=O)(N(CCC)CCC)C
InChI:   InChI=1/C7H17NO2S/c1-4-6-8(7-5-2)11(3,9)10/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.25223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.284 g/mol  logS: -0.53254  SlogP: 1.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165859  Sterimol/B1: 2.44406  Sterimol/B2: 2.83606  Sterimol/B3: 3.879
  Sterimol/B4: 7.14575  Sterimol/L: 10.994 
 
 Surface and Volume Properties
  Accessible surface: 385.737  Positive charged surface: 253.09  Negative charged surface: 132.647  Volume: 179
  Hydrophobic surface: 280.552  Hydrophilic surface: 105.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.