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IFLAB-ZINC00116342

 MMsINC code: MMs01974171
Type: Neutral
Formula: C12H9F3N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C12H9F3N2OS/c13-12(14,15)9-6-10(18)17-11(16-9)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.277 g/mol  logS: -4.86413  SlogP: 3.5381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786731  Sterimol/B1: 3.61719  Sterimol/B2: 3.61809  Sterimol/B3: 4.15099
  Sterimol/B4: 4.37624  Sterimol/L: 14.4055 
 
 Surface and Volume Properties
  Accessible surface: 473.022  Positive charged surface: 195.024  Negative charged surface: 277.998  Volume: 229
  Hydrophobic surface: 243.524  Hydrophilic surface: 229.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.