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IFLAB-ZINC04248971

 MMsINC code: MMs02029620
Type: Neutral
Formula: C11H8F3N3OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C1=NC(=O)C=NN1
InChI:   InChI=1/C11H8F3N3OS/c12-11(13,14)8-3-1-2-7(4-8)6-19-10-16-9(18)5-15-17-10/h1-5H,6H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.265 g/mol  logS: -4.50556  SlogP: 2.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687707  Sterimol/B1: 2.4734  Sterimol/B2: 3.70351  Sterimol/B3: 4.12734
  Sterimol/B4: 6.08351  Sterimol/L: 14.9502 
 
 Surface and Volume Properties
  Accessible surface: 467.964  Positive charged surface: 201.012  Negative charged surface: 266.952  Volume: 225
  Hydrophobic surface: 175.377  Hydrophilic surface: 292.587
 
 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.