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OTAVA-ZINC05556888

 MMsINC code: MMs02602980
Type: Neutral
Formula: C11H10F3N5OS
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1nncn1N
InChI:   InChI=1/C11H10F3N5OS/c12-11(13,14)7-3-1-2-4-8(7)17-9(20)5-21-10-18-16-6-19(10)15/h1-4,6H,5,15H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.295 g/mol  logS: -4.63943  SlogP: 2.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178413  Sterimol/B1: 2.67231  Sterimol/B2: 2.92023  Sterimol/B3: 3.31615
  Sterimol/B4: 5.53487  Sterimol/L: 16.0243 
 
 Surface and Volume Properties
  Accessible surface: 503.184  Positive charged surface: 242.579  Negative charged surface: 260.604  Volume: 248.125
  Hydrophobic surface: 230.623  Hydrophilic surface: 272.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.