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PUBCHEM-ZINC02585390

 MMsINC code: MMs02904989
Type: Neutral
Formula: C9H6F3NS
SMILES:   S=C=Nc1cc(C(F)(F)F)c(cc1)C
InChI:   InChI=1/C9H6F3NS/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.214 g/mol  logS: -4.09894  SlogP: 4.05962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038543  Sterimol/B1: 2.61216  Sterimol/B2: 2.63202  Sterimol/B3: 2.64442
  Sterimol/B4: 5.74512  Sterimol/L: 11.8811 
 
 Surface and Volume Properties
  Accessible surface: 371.753  Positive charged surface: 119.773  Negative charged surface: 251.979  Volume: 173.25
  Hydrophobic surface: 165.45  Hydrophilic surface: 206.303
 
 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.