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ENAMINE-ZINC03069808

 MMsINC code: MMs01289569
Type: Ionized
Formula: C20H24FN2O2S+
SMILES:   s1c2c(CCCC2)c(C[NH+]2CCOCC2)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H23FN2O2S/c21-15-7-5-14(6-8-15)19(24)22-20-17(13-23-9-11-25-12-10-23)16-3-1-2-4-18(16)26-20/h5-8H,1-4,9-13H2,(H,22,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.488 g/mol  logS: -4.84221  SlogP: 2.69974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732434  Sterimol/B1: 2.95679  Sterimol/B2: 3.35191  Sterimol/B3: 3.76323
  Sterimol/B4: 9.19726  Sterimol/L: 16.3529 
 
 Surface and Volume Properties
  Accessible surface: 609.709  Positive charged surface: 422.923  Negative charged surface: 186.786  Volume: 355
  Hydrophobic surface: 545.576  Hydrophilic surface: 64.133
 
 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:


MMs01289568
ENAMINE-ZINC03069808