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PUBCHEM-ZINC05924415

 MMsINC code: MMs03445626
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1CC)CC
InChI:   InChI=1/C10H15NO2S/c1-3-9-7-5-6-8-10(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)=22.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.22576  SlogP: 2.01057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19724  Sterimol/B1: 2.5489  Sterimol/B2: 2.77253  Sterimol/B3: 4.40211
  Sterimol/B4: 7.50147  Sterimol/L: 10.9264 
 
 Surface and Volume Properties
  Accessible surface: 407.24  Positive charged surface: 229.105  Negative charged surface: 178.135  Volume: 203.625
  Hydrophobic surface: 291.04  Hydrophilic surface: 116.2
 
 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.