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ASINEX-ZINC00896289

 MMsINC code: MMs00211286
Type: Neutral
Formula: C20H21FN4OS2
SMILES:   s1nc(c2ncnc(SCC(=O)N(C)C3CCCCC3)c12)-c1ccc(F)cc1
InChI:   InChI=1/C20H21FN4OS2/c1-25(15-5-3-2-4-6-15)16(26)11-27-20-19-18(22-12-23-20)17(24-28-19)13-7-9-14(21)10-8-13/h7-10,12,15H,2-6,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.36521  SlogP: 4.7756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233501  Sterimol/B1: 2.48199  Sterimol/B2: 3.08849  Sterimol/B3: 4.03729
  Sterimol/B4: 6.423  Sterimol/L: 22.157 
 
 Surface and Volume Properties
  Accessible surface: 668.553  Positive charged surface: 462.002  Negative charged surface: 206.551  Volume: 374.625
  Hydrophobic surface: 534.951  Hydrophilic surface: 133.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.