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ENAMINE-ZINC03288376

 MMsINC code: MMs01351782
Type: Neutral
Formula: C18H14F3N3OS
SMILES:   S(C(C(=O)Nc1cc(ccc1)C(F)(F)F)C)c1ncnc2c1cccc2
InChI:   InChI=1/C18H14F3N3OS/c1-11(26-17-14-7-2-3-8-15(14)22-10-23-17)16(25)24-13-6-4-5-12(9-13)18(19,20)21/h2-11H,1H3,(H,24,25)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.39 g/mol  logS: -6.84727  SlogP: 5.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169742  Sterimol/B1: 2.44321  Sterimol/B2: 3.4015  Sterimol/B3: 3.72033
  Sterimol/B4: 6.24214  Sterimol/L: 19.0376 
 
 Surface and Volume Properties
  Accessible surface: 598.869  Positive charged surface: 284.54  Negative charged surface: 308.365  Volume: 320
  Hydrophobic surface: 359.435  Hydrophilic surface: 239.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.