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NCID-ZINC01738359

 MMsINC code: MMs02358793
Type: Neutral
Formula: C11H8F3N3OS
SMILES:   s1ccnc1NC(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C11H8F3N3OS/c12-11(13,14)7-2-1-3-8(6-7)16-9(18)17-10-15-4-5-19-10/h1-6H,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.265 g/mol  logS: -3.77997  SlogP: 4.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025048  Sterimol/B1: 2.32651  Sterimol/B2: 3.01635  Sterimol/B3: 3.61307
  Sterimol/B4: 5.92926  Sterimol/L: 14.4391 
 
 Surface and Volume Properties
  Accessible surface: 458.685  Positive charged surface: 209.143  Negative charged surface: 249.542  Volume: 223
  Hydrophobic surface: 266.765  Hydrophilic surface: 191.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.