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PUBCHEM-ZINC05157794

 MMsINC code: MMs03214176
Type: Neutral
Formula: C7H7F3N2S
SMILES:   s1cc(nc1NCC=C)C(F)(F)F
InChI:   InChI=1/C7H7F3N2S/c1-2-3-11-6-12-5(4-13-6)7(8,9)10/h2,4H,1,3H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.207 g/mol  logS: -2.35841  SlogP: 3.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403094  Sterimol/B1: 2.37777  Sterimol/B2: 3.24085  Sterimol/B3: 3.46918
  Sterimol/B4: 3.99615  Sterimol/L: 12.9537 
 
 Surface and Volume Properties
  Accessible surface: 383.448  Positive charged surface: 156.457  Negative charged surface: 226.991  Volume: 163.5
  Hydrophobic surface: 168.079  Hydrophilic surface: 215.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.