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PUBCHEM-ZINC00869933

 MMsINC code: MMs02740075
Type: Neutral
Formula: C20H18FN3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cc(F)cc2)-c1ccccc1
InChI:   InChI=1/C20H18FN3O2S/c21-15-6-7-17-16(12-15)20(23-19(22-17)14-4-2-1-3-5-14)27-13-18(25)24-8-10-26-11-9-24/h1-7,12H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -6.80578  SlogP: 3.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020974  Sterimol/B1: 2.56022  Sterimol/B2: 2.9054  Sterimol/B3: 3.19182
  Sterimol/B4: 11.6989  Sterimol/L: 16.1752 
 
 Surface and Volume Properties
  Accessible surface: 618.777  Positive charged surface: 359.912  Negative charged surface: 247.794  Volume: 346.25
  Hydrophobic surface: 517.463  Hydrophilic surface: 101.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.