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ENAMINE-ZINC06167897

 MMsINC code: MMs01659160
Type: Neutral
Formula: C20H18FN3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)Nc2ccncc2)cc1)c1ccc(F)cc1
InChI:   InChI=1/C20H18FN3O4S/c1-24(29(26,27)19-8-2-15(21)3-9-19)17-4-6-18(7-5-17)28-14-20(25)23-16-10-12-22-13-11-16/h2-13H,14H2,1H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -4.20595  SlogP: 3.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332523  Sterimol/B1: 2.50299  Sterimol/B2: 3.00701  Sterimol/B3: 4.49827
  Sterimol/B4: 8.37804  Sterimol/L: 19.2415 
 
 Surface and Volume Properties
  Accessible surface: 653.304  Positive charged surface: 385.597  Negative charged surface: 267.707  Volume: 360.875
  Hydrophobic surface: 528.491  Hydrophilic surface: 124.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.