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PUBCHEM-ZINC05341661

 MMsINC code: MMs03244724
Type: Neutral
Formula: C8H10O2S
SMILES:   S(O)(=O)c1ccc(cc1)CC
InChI:   InChI=1/C8H10O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h3-6H,2H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -2.57357  SlogP: 1.26387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790518  Sterimol/B1: 2.15822  Sterimol/B2: 3.16074  Sterimol/B3: 3.6155
  Sterimol/B4: 4.23985  Sterimol/L: 11.8327 
 
 Surface and Volume Properties
  Accessible surface: 355.173  Positive charged surface: 213.722  Negative charged surface: 141.451  Volume: 157.75
  Hydrophobic surface: 224.26  Hydrophilic surface: 130.913
 
 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


MMs03244725
PUBCHEM-ZINC05341661