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PUBCHEM-ZINC00370609

 MMsINC code: MMs02665393
Type: Neutral
Formula: C10H15NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1OCC)CC
InChI:   InChI=1/C10H15NO3S/c1-3-14-10-8-6-5-7-9(10)11-15(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)=33.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -1.92766  SlogP: 1.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12003  Sterimol/B1: 2.20951  Sterimol/B2: 3.46317  Sterimol/B3: 3.63662
  Sterimol/B4: 7.4198  Sterimol/L: 12.4067 
 
 Surface and Volume Properties
  Accessible surface: 443.62  Positive charged surface: 275.695  Negative charged surface: 167.925  Volume: 210.875
  Hydrophobic surface: 317.249  Hydrophilic surface: 126.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.