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ENAMINE-ZINC03445325

 MMsINC code: MMs01446976
Type: Neutral
Formula: C20H20FN9S
SMILES:   S(Cc1nc(nc(n1)N)Nc1ccccc1C)c1nnc(n1N)Cc1ccccc1F
InChI:   InChI=1/C20H20FN9S/c1-12-6-2-5-9-15(12)24-19-26-16(25-18(22)27-19)11-31-20-29-28-17(30(20)23)10-13-7-3-4-8-14(13)21/h2-9H,10-11,23H2,1H3,(H3,22,24,25,26,27)

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Potential Energy
Epot(MMFF94)=27.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.507 g/mol  logS: -6.88637  SlogP: 3.09969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379875  Sterimol/B1: 2.38523  Sterimol/B2: 3.6093  Sterimol/B3: 4.54393
  Sterimol/B4: 9.09656  Sterimol/L: 20.4962 
 
 Surface and Volume Properties
  Accessible surface: 718.343  Positive charged surface: 428.952  Negative charged surface: 289.39  Volume: 388.75
  Hydrophobic surface: 460.857  Hydrophilic surface: 257.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.