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APOLLO-ZINC00168903

 MMsINC code: MMs00048376
Type: Neutral
Formula: C8H5F3N2OS
SMILES:   s1c2n(nc(c2cc1C=O)C(F)(F)F)C
InChI:   InChI=1/C8H5F3N2OS/c1-13-7-5(2-4(3-14)15-7)6(12-13)8(9,10)11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.201 g/mol  logS: -3.34836  SlogP: 3.1368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0394571  Sterimol/B1: 2.31853  Sterimol/B2: 2.51306  Sterimol/B3: 2.81438
  Sterimol/B4: 6.73041  Sterimol/L: 10.8303 
 
 Surface and Volume Properties
  Accessible surface: 380.782  Positive charged surface: 158.653  Negative charged surface: 217.126  Volume: 172
  Hydrophobic surface: 194.261  Hydrophilic surface: 186.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.