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ASINEX-ZINC00613603

 MMsINC code: MMs00140954
Type: Neutral
Formula: C13H11FN4S2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(F)cc2)c(nc1N)C
InChI:   InChI=1/C13H11FN4S2/c1-7-11(20-12(15)16-7)10-6-19-13(18-10)17-9-4-2-8(14)3-5-9/h2-6H,1H3,(H2,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.389 g/mol  logS: -4.64117  SlogP: 4.03992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168397  Sterimol/B1: 2.11929  Sterimol/B2: 2.31716  Sterimol/B3: 3.0895
  Sterimol/B4: 6.24683  Sterimol/L: 17.1346 
 
 Surface and Volume Properties
  Accessible surface: 505.356  Positive charged surface: 273.583  Negative charged surface: 231.773  Volume: 260
  Hydrophobic surface: 368.862  Hydrophilic surface: 136.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.