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KEYORGANICS-ZINC01394861

 MMsINC code: MMs02102357
Type: Neutral
Formula: C13H11F3N2OS
SMILES:   S(CC)C1=NC(=CC(=O)N1c1ccccc1)C(F)(F)F
InChI:   InChI=1/C13H11F3N2OS/c1-2-20-12-17-10(13(14,15)16)8-11(19)18(12)9-6-4-3-5-7-9/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.304 g/mol  logS: -5.14131  SlogP: 4.0084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123452  Sterimol/B1: 1.969  Sterimol/B2: 3.62118  Sterimol/B3: 3.62422
  Sterimol/B4: 9.11163  Sterimol/L: 12.7392 
 
 Surface and Volume Properties
  Accessible surface: 492.042  Positive charged surface: 235.713  Negative charged surface: 256.329  Volume: 249.375
  Hydrophobic surface: 301.815  Hydrophilic surface: 190.227
 
 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.