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PUBCHEM-ZINC00887032

 MMsINC code: MMs02741331
Type: Neutral
Formula: C21H20FN3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cc(F)cc2)-c1ccc(cc1)C
InChI:   InChI=1/C21H20FN3O2S/c1-14-2-4-15(5-3-14)20-23-18-7-6-16(22)12-17(18)21(24-20)28-13-19(26)25-8-10-27-11-9-25/h2-7,12H,8-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.474 g/mol  logS: -7.2797  SlogP: 3.69522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227551  Sterimol/B1: 1.969  Sterimol/B2: 2.92376  Sterimol/B3: 3.1836
  Sterimol/B4: 13.4105  Sterimol/L: 15.7681 
 
 Surface and Volume Properties
  Accessible surface: 648.265  Positive charged surface: 388.65  Negative charged surface: 248.995  Volume: 364.5
  Hydrophobic surface: 545.433  Hydrophilic surface: 102.832
 
 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.