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CHEMBLOCK-ZINC01429021

 MMsINC code: MMs00522739
Type: Neutral
Formula: C15H10F3N5OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)c1nnnn1-c1ccccc1F
InChI:   InChI=1/C15H10F3N5OS/c16-9-5-6-12(11(18)7-9)19-14(24)8-25-15-20-21-22-23(15)13-4-2-1-3-10(13)17/h1-7H,8H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.339 g/mol  logS: -5.55784  SlogP: 2.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271178  Sterimol/B1: 2.2084  Sterimol/B2: 2.6636  Sterimol/B3: 4.24903
  Sterimol/B4: 7.31427  Sterimol/L: 17.191 
 
 Surface and Volume Properties
  Accessible surface: 566.094  Positive charged surface: 241.242  Negative charged surface: 291.17  Volume: 290.875
  Hydrophobic surface: 456.433  Hydrophilic surface: 109.661
 
 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.