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PUBCHEM-ZINC04575850

 MMsINC code: MMs03136778
Type: Neutral
Formula: C6H15NO2S
SMILES:   S(=O)(=O)(NCCC(C)C)C
InChI:   InChI=1/C6H15NO2S/c1-6(2)4-5-7-10(3,8)9/h6-7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.50785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.257 g/mol  logS: -0.95842  SlogP: 0.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117963  Sterimol/B1: 2.08849  Sterimol/B2: 2.9811  Sterimol/B3: 3.34983
  Sterimol/B4: 4.56858  Sterimol/L: 11.7149 
 
 Surface and Volume Properties
  Accessible surface: 371.386  Positive charged surface: 232.773  Negative charged surface: 138.613  Volume: 161
  Hydrophobic surface: 233.632  Hydrophilic surface: 137.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.