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ASINEX-ZINC00204467

 MMsINC code: MMs00091880
Type: Neutral
Formula: C8H4F3N3OS
SMILES:   s1nc2cc(NC(=O)C(F)(F)F)ccc2n1
InChI:   InChI=1/C8H4F3N3OS/c9-8(10,11)7(15)12-4-1-2-5-6(3-4)14-16-13-5/h1-3H,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.2 g/mol  logS: -3.17971  SlogP: 2.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291702  Sterimol/B1: 2.55533  Sterimol/B2: 2.87726  Sterimol/B3: 2.92314
  Sterimol/B4: 4.85061  Sterimol/L: 12.859 
 
 Surface and Volume Properties
  Accessible surface: 385.4  Positive charged surface: 165.463  Negative charged surface: 219.937  Volume: 172.625
  Hydrophobic surface: 106.733  Hydrophilic surface: 278.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.