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APOLLO-ZINC02541313

 MMsINC code: MMs00053089
Type: Neutral
Formula: C8H7F3N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NN)C(F)(F)F)C
InChI:   InChI=1/C8H7F3N4OS/c1-15-7-3(5(14-15)8(9,10)11)2-4(17-7)6(16)13-12/h2H,12H2,1H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.231 g/mol  logS: -3.5743  SlogP: 1.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212674  Sterimol/B1: 2.11158  Sterimol/B2: 2.50908  Sterimol/B3: 2.79305
  Sterimol/B4: 7.3199  Sterimol/L: 12.5867 
 
 Surface and Volume Properties
  Accessible surface: 423.106  Positive charged surface: 191.786  Negative charged surface: 226.317  Volume: 196
  Hydrophobic surface: 169.089  Hydrophilic surface: 254.017
 
 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.