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PUBCHEM-ZINC03135452

 MMsINC code: MMs02999757
Type: Neutral
Formula: C7H7F3N2S
SMILES:   S(C(F)(F)F)c1nc(cc(n1)C)C
InChI:   InChI=1/C7H7F3N2S/c1-4-3-5(2)12-6(11-4)13-7(8,9)10/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.04704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.207 g/mol  logS: -3.67661  SlogP: 3.12524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502596  Sterimol/B1: 2.01255  Sterimol/B2: 2.63812  Sterimol/B3: 2.63819
  Sterimol/B4: 6.97476  Sterimol/L: 11.2622 
 
 Surface and Volume Properties
  Accessible surface: 370.036  Positive charged surface: 160.189  Negative charged surface: 209.847  Volume: 163.75
  Hydrophobic surface: 205.703  Hydrophilic surface: 164.333
 
 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.