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PUBCHEM-ZINC04521819

 MMsINC code: MMs03127942
Type: Neutral
Formula: C8H12NO3S+
SMILES:   S(O)(=O)(=O)CCC[n+]1ccccc1
InChI:   InChI=1/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.21868  SlogP: -0.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865244  Sterimol/B1: 2.65904  Sterimol/B2: 3.62272  Sterimol/B3: 3.62281
  Sterimol/B4: 3.78155  Sterimol/L: 13.4183 
 
 Surface and Volume Properties
  Accessible surface: 396.045  Positive charged surface: 240.26  Negative charged surface: 155.785  Volume: 178
  Hydrophobic surface: 239.826  Hydrophilic surface: 156.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs03127943
PUBCHEM-ZINC04521819