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PUBCHEM-ZINC05332515

 MMsINC code: MMs03242431
Type: Neutral
Formula: C8H11NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1C)C
InChI:   InChI=1/C8H11NO2S/c1-7-5-3-4-6-8(7)9-12(2,10)11/h3-6,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.38333  SlogP: 1.36652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183723  Sterimol/B1: 1.969  Sterimol/B2: 3.05221  Sterimol/B3: 3.16602
  Sterimol/B4: 6.82301  Sterimol/L: 10.1391 
 
 Surface and Volume Properties
  Accessible surface: 358.2  Positive charged surface: 188.728  Negative charged surface: 169.472  Volume: 168.25
  Hydrophobic surface: 274.215  Hydrophilic surface: 83.985
 
 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.