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KEYORGANICS-ZINC01079303

 MMsINC code: MMs02093779
Type: Neutral
Formula: C14H9F6N3OS
SMILES:   S(CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncccn1
InChI:   InChI=1/C14H9F6N3OS/c15-13(16,17)8-4-9(14(18,19)20)6-10(5-8)23-11(24)7-25-12-21-2-1-3-22-12/h1-6H,7H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.3 g/mol  logS: -6.02041  SlogP: 4.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188136  Sterimol/B1: 2.69285  Sterimol/B2: 2.80308  Sterimol/B3: 4.35544
  Sterimol/B4: 5.41557  Sterimol/L: 17.0564 
 
 Surface and Volume Properties
  Accessible surface: 567.376  Positive charged surface: 237.248  Negative charged surface: 330.129  Volume: 282.375
  Hydrophobic surface: 249.365  Hydrophilic surface: 318.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.