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OTAVA-ZINC05021831

 MMsINC code: MMs02587835
Type: Neutral
Formula: C21H17F3N4S
SMILES:   s1c2c(nc1/C(=C/N1CCN(CC1)c1cc(ccc1)C(F)(F)F)/C#N)cccc2
InChI:   InChI=1/C21H17F3N4S/c22-21(23,24)16-4-3-5-17(12-16)28-10-8-27(9-11-28)14-15(13-25)20-26-18-6-1-2-7-19(18)29-20/h1-7,12,14H,8-11H2/b15-14-

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Potential Energy
Epot(MMFF94)=203.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.455 g/mol  logS: -5.35993  SlogP: 5.31328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181952  Sterimol/B1: 2.41599  Sterimol/B2: 3.85105  Sterimol/B3: 4.20908
  Sterimol/B4: 9.75612  Sterimol/L: 15.8841 
 
 Surface and Volume Properties
  Accessible surface: 601.976  Positive charged surface: 306.785  Negative charged surface: 295.19  Volume: 358.875
  Hydrophobic surface: 387.802  Hydrophilic surface: 214.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.