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PUBCHEM-ZINC06042274

 MMsINC code: MMs03509112
Type: Neutral
Formula: C12H27NO2S
SMILES:   S(=O)(=O)(N(CCCCC)CCCCC)CC
InChI:   InChI=1/C12H27NO2S/c1-4-7-9-11-13(12-10-8-5-2)16(14,15)6-3/h4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.92693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.419 g/mol  logS: -2.92063  SlogP: 3.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757803  Sterimol/B1: 2.44087  Sterimol/B2: 2.91882  Sterimol/B3: 4.01402
  Sterimol/B4: 9.19599  Sterimol/L: 15.5015 
 
 Surface and Volume Properties
  Accessible surface: 538.909  Positive charged surface: 393.588  Negative charged surface: 145.321  Volume: 265.125
  Hydrophobic surface: 420.029  Hydrophilic surface: 118.88
 
 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.