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PUBCHEM-ZINC05392663

 MMsINC code: MMs03255956
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)CC)CC
InChI:   InChI=1/C10H15NO2S/c1-3-9-6-5-7-10(8-9)11-14(12,13)4-2/h5-8,11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.53921  SlogP: 2.01057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123025  Sterimol/B1: 2.41019  Sterimol/B2: 3.55877  Sterimol/B3: 3.82287
  Sterimol/B4: 5.53427  Sterimol/L: 13.1342 
 
 Surface and Volume Properties
  Accessible surface: 428.53  Positive charged surface: 258.018  Negative charged surface: 170.512  Volume: 203.125
  Hydrophobic surface: 300.87  Hydrophilic surface: 127.66
 
 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.