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ENAMINE-ZINC02644402

 MMsINC code: MMs01271043
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1[nH]nc(n1)COc1ccc(cc1)C
InChI:   InChI=1/C18H16FN3O2S/c1-12-2-8-15(9-3-12)24-10-17-20-18(22-21-17)25-11-16(23)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -6.12477  SlogP: 4.07262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354414  Sterimol/B1: 3.45448  Sterimol/B2: 3.55596  Sterimol/B3: 3.99034
  Sterimol/B4: 8.6356  Sterimol/L: 19.0238 
 
 Surface and Volume Properties
  Accessible surface: 632.501  Positive charged surface: 339.212  Negative charged surface: 293.289  Volume: 322.375
  Hydrophobic surface: 463.689  Hydrophilic surface: 168.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.