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PUBCHEM-ZINC00998203

 MMsINC code: MMs02752826
Type: Neutral
Formula: C11H15NO2S
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccccc1
InChI:   InChI=1/C11H15NO2S/c13-15(14,11-8-2-1-3-9-11)12-10-6-4-5-7-10/h1-3,8-10,12H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.34486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -2.17878  SlogP: 1.9075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165104  Sterimol/B1: 2.48534  Sterimol/B2: 3.32894  Sterimol/B3: 3.78207
  Sterimol/B4: 5.86325  Sterimol/L: 12.479 
 
 Surface and Volume Properties
  Accessible surface: 424.759  Positive charged surface: 253.151  Negative charged surface: 171.608  Volume: 211.25
  Hydrophobic surface: 352.091  Hydrophilic surface: 72.668
 
 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.