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APOLLO-ZINC00161940

 MMsINC code: MMs00046458
Type: Neutral
Formula: C9H6F3N3S
SMILES:   s1nnc(-c2ccc(cc2)C(F)(F)F)c1N
InChI:   InChI=1/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.228 g/mol  logS: -3.56302  SlogP: 3.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427946  Sterimol/B1: 2.27545  Sterimol/B2: 2.45674  Sterimol/B3: 2.95147
  Sterimol/B4: 5.02669  Sterimol/L: 12.3826 
 
 Surface and Volume Properties
  Accessible surface: 393.874  Positive charged surface: 178.397  Negative charged surface: 215.477  Volume: 184.375
  Hydrophobic surface: 193.343  Hydrophilic surface: 200.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.