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PUBCHEM-ZINC02504509

 MMsINC code: MMs02890058
Type: Neutral
Formula: C17H12F3NO3S
SMILES:   S(=O)(=O)(\C(=C/c1ccc(OC(F)(F)F)cc1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C17H12F3NO3S/c1-12-2-8-15(9-3-12)25(22,23)16(11-21)10-13-4-6-14(7-5-13)24-17(18,19)20/h2-10H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.347 g/mol  logS: -5.90546  SlogP: 4.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920781  Sterimol/B1: 2.37659  Sterimol/B2: 3.46979  Sterimol/B3: 4.88929
  Sterimol/B4: 6.64713  Sterimol/L: 17.6917 
 
 Surface and Volume Properties
  Accessible surface: 566.003  Positive charged surface: 219.376  Negative charged surface: 346.626  Volume: 300.5
  Hydrophobic surface: 344.292  Hydrophilic surface: 221.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.