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PUBCHEM-ZINC05453197

 MMsINC code: MMs03273517
Type: Ionized
Formula: C13H22FN2O2S+
SMILES:   S(=O)(=O)(NCCC[NH+](CC)CC)c1ccc(F)cc1
InChI:   InChI=1/C13H21FN2O2S/c1-3-16(4-2)11-5-10-15-19(17,18)13-8-6-12(14)7-9-13/h6-9,15H,3-5,10-11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.10153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.395 g/mol  logS: -2.24753  SlogP: 0.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102054  Sterimol/B1: 2.39214  Sterimol/B2: 3.71566  Sterimol/B3: 4.98388
  Sterimol/B4: 6.39412  Sterimol/L: 14.9186 
 
 Surface and Volume Properties
  Accessible surface: 542.49  Positive charged surface: 340.233  Negative charged surface: 202.257  Volume: 279.625
  Hydrophobic surface: 398.803  Hydrophilic surface: 143.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03273516
PUBCHEM-ZINC05453197