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ASINEX-ZINC02340949

 MMsINC code: MMs00269490
Type: Neutral
Formula: C18H14FN5O2S
SMILES:   s1c(C(OCC)=O)c(nc1Nc1nc(-c2ccc(F)cc2)c(cn1)C#N)C
InChI:   InChI=1/C18H14FN5O2S/c1-3-26-16(25)15-10(2)22-18(27-15)24-17-21-9-12(8-20)14(23-17)11-4-6-13(19)7-5-11/h4-7,9H,3H2,1-2H3,(H,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.407 g/mol  logS: -6.19751  SlogP: 3.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121631  Sterimol/B1: 2.53437  Sterimol/B2: 2.56252  Sterimol/B3: 2.95648
  Sterimol/B4: 8.80088  Sterimol/L: 18.8811 
 
 Surface and Volume Properties
  Accessible surface: 637.437  Positive charged surface: 378.089  Negative charged surface: 255.266  Volume: 333.875
  Hydrophobic surface: 442.956  Hydrophilic surface: 194.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.