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KEYORGANICS-ZINC01393522

 MMsINC code: MMs02101451
Type: Neutral
Formula: C14H13F3N2OS
SMILES:   S(C(C)C)C1=NC(=CC(=O)N1c1ccccc1)C(F)(F)F
InChI:   InChI=1/C14H13F3N2OS/c1-9(2)21-13-18-11(14(15,16)17)8-12(20)19(13)10-6-4-3-5-7-10/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.331 g/mol  logS: -5.46852  SlogP: 4.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140137  Sterimol/B1: 2.73922  Sterimol/B2: 3.88685  Sterimol/B3: 4.56189
  Sterimol/B4: 7.16438  Sterimol/L: 12.403 
 
 Surface and Volume Properties
  Accessible surface: 503.075  Positive charged surface: 240.718  Negative charged surface: 262.357  Volume: 262.875
  Hydrophobic surface: 310.969  Hydrophilic surface: 192.106
 
 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.