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PUBCHEM-ZINC05513660

 MMsINC code: MMs03293468
Type: Ionized
Formula: C20H34NO2S+
SMILES:   S(CCC)c1ccccc1C(OCC[NH+](CCCC)CCCC)=O
InChI:   InChI=1/C20H33NO2S/c1-4-7-13-21(14-8-5-2)15-16-23-20(22)18-11-9-10-12-19(18)24-17-6-3/h9-12H,4-8,13-17H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.563 g/mol  logS: -5.27889  SlogP: 3.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282444  Sterimol/B1: 2.66392  Sterimol/B2: 2.80285  Sterimol/B3: 6.79004
  Sterimol/B4: 8.56887  Sterimol/L: 15.1148 
 
 Surface and Volume Properties
  Accessible surface: 658.056  Positive charged surface: 472.79  Negative charged surface: 185.266  Volume: 386.625
  Hydrophobic surface: 538.777  Hydrophilic surface: 119.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03293467
PUBCHEM-ZINC05513660