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PUBCHEM-ZINC05708654

 MMsINC code: MMs03355016
Type: Neutral
Formula: C17H12F3NO2S2
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)N(CC)C1=S
InChI:   InChI=1/C17H12F3NO2S2/c1-2-21-15(22)14(25-16(21)24)9-12-6-7-13(23-12)10-4-3-5-11(8-10)17(18,19)20/h3-9H,2H2,1H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.414 g/mol  logS: -7.76846  SlogP: 5.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449124  Sterimol/B1: 2.13959  Sterimol/B2: 3.24389  Sterimol/B3: 4.55534
  Sterimol/B4: 8.41442  Sterimol/L: 15.7116 
 
 Surface and Volume Properties
  Accessible surface: 570.259  Positive charged surface: 226.382  Negative charged surface: 343.878  Volume: 312.875
  Hydrophobic surface: 325.425  Hydrophilic surface: 244.834
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.