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ENAMINE-ZINC03334836

 MMsINC code: MMs01379117
Type: Neutral
Formula: C13H8F3N5O2S
SMILES:   S(=O)(=O)(Nc1ccc(-n2nnnc2)cc1)c1ccc(F)c(F)c1F
InChI:   InChI=1/C13H8F3N5O2S/c14-10-5-6-11(13(16)12(10)15)24(22,23)18-8-1-3-9(4-2-8)21-7-17-19-20-21/h1-7,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.3 g/mol  logS: -3.60011  SlogP: 1.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201288  Sterimol/B1: 2.45389  Sterimol/B2: 3.296  Sterimol/B3: 5.38128
  Sterimol/B4: 6.32382  Sterimol/L: 13.1015 
 
 Surface and Volume Properties
  Accessible surface: 501.124  Positive charged surface: 188.087  Negative charged surface: 279.438  Volume: 263.375
  Hydrophobic surface: 373.757  Hydrophilic surface: 127.367
 
 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.