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PUBCHEM-ZINC04659309

 MMsINC code: MMs03148745
Type: Neutral
Formula: C20H17FN6OS
SMILES:   S(CC(=O)Nc1n[nH]c(c1)C)c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C20H17FN6OS/c1-12-10-17(27-26-12)24-18(28)11-29-20-23-16-5-3-2-4-15(16)19(25-20)22-14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H,22,23,25)(H2,24,26,27,28)

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Potential Energy
Epot(MMFF94)=70.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -7.04124  SlogP: 4.27482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107413  Sterimol/B1: 2.64376  Sterimol/B2: 3.01923  Sterimol/B3: 5.42739
  Sterimol/B4: 9.04703  Sterimol/L: 18.097 
 
 Surface and Volume Properties
  Accessible surface: 678.569  Positive charged surface: 376.34  Negative charged surface: 296.821  Volume: 359.125
  Hydrophobic surface: 479.981  Hydrophilic surface: 198.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.