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OTAVA-ZINC05237161

 MMsINC code: MMs02590689
Type: Neutral
Formula: C22H20FN3O2S
SMILES:   S\C(=N/N=C\c1cc(OC)c(OCc2ccccc2F)cc1)\Nc1ccccc1
InChI:   InChI=1/C22H20FN3O2S/c1-27-21-13-16(14-24-26-22(29)25-18-8-3-2-4-9-18)11-12-20(21)28-15-17-7-5-6-10-19(17)23/h2-14H,15H2,1H3,(H2,25,26,29)/b24-14-

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Potential Energy
Epot(MMFF94)=161.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -6.89694  SlogP: 5.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016239  Sterimol/B1: 3.02182  Sterimol/B2: 3.55443  Sterimol/B3: 3.72456
  Sterimol/B4: 7.48997  Sterimol/L: 20.7621 
 
 Surface and Volume Properties
  Accessible surface: 685.609  Positive charged surface: 398.544  Negative charged surface: 287.065  Volume: 379.125
  Hydrophobic surface: 579.889  Hydrophilic surface: 105.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.