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MAYBRIDGE-ZINC00085000

 MMsINC code: MMs02129469
Type: Neutral
Formula: C12H9F3OS2
SMILES:   S1CCSC1=CC(=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C12H9F3OS2/c13-12(14,15)9-3-1-2-8(6-9)10(16)7-11-17-4-5-18-11/h1-3,6-7H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.329 g/mol  logS: -5.50627  SlogP: 4.521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0146586  Sterimol/B1: 2.37126  Sterimol/B2: 2.53198  Sterimol/B3: 2.8151
  Sterimol/B4: 5.9924  Sterimol/L: 14.6525 
 
 Surface and Volume Properties
  Accessible surface: 460.014  Positive charged surface: 191.044  Negative charged surface: 268.97  Volume: 229.125
  Hydrophobic surface: 251.384  Hydrophilic surface: 208.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.