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IFLAB-ZINC04341554

 MMsINC code: MMs02045125
Type: Neutral
Formula: C20H16FN5OS
SMILES:   S(CC(=O)NCc1ccccc1)c1ncnc2n(ncc12)-c1ccc(F)cc1
InChI:   InChI=1/C20H16FN5OS/c21-15-6-8-16(9-7-15)26-19-17(11-25-26)20(24-13-23-19)28-12-18(27)22-10-14-4-2-1-3-5-14/h1-9,11,13H,10,12H2,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -6.62094  SlogP: 3.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214829  Sterimol/B1: 2.80774  Sterimol/B2: 3.55684  Sterimol/B3: 3.90843
  Sterimol/B4: 5.97146  Sterimol/L: 22.1655 
 
 Surface and Volume Properties
  Accessible surface: 666.052  Positive charged surface: 391.84  Negative charged surface: 267.673  Volume: 352.75
  Hydrophobic surface: 520.161  Hydrophilic surface: 145.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.