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PUBCHEM-ZINC01597157

 MMsINC code: MMs02815818
Type: Neutral
Formula: C6H3F3N4S
SMILES:   S=C1N=C(Nc2nc[nH]c12)C(F)(F)F
InChI:   InChI=1/C6H3F3N4S/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.178 g/mol  logS: -3.59612  SlogP: 1.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274786  Sterimol/B1: 2.49904  Sterimol/B2: 2.63697  Sterimol/B3: 2.63916
  Sterimol/B4: 6.46809  Sterimol/L: 10.4614 
 
 Surface and Volume Properties
  Accessible surface: 351.634  Positive charged surface: 138.783  Negative charged surface: 212.851  Volume: 151
  Hydrophobic surface: 60.536  Hydrophilic surface: 291.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.