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CHEMBRIDGE-ZINC02118055

 MMsINC code: MMs00702694
Type: Neutral
Formula: C16H9F3N4OS3
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2sccn2)c(C#N)c(c1)C(F)(F)F
InChI:   InChI=1/C16H9F3N4OS3/c17-16(18,19)10-6-11(12-2-1-4-25-12)22-14(9(10)7-20)27-8-13(24)23-15-21-3-5-26-15/h1-6H,8H2,(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.467 g/mol  logS: -6.35241  SlogP: 5.19938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00662532  Sterimol/B1: 2.5958  Sterimol/B2: 2.63707  Sterimol/B3: 2.63908
  Sterimol/B4: 10.8709  Sterimol/L: 17.2707 
 
 Surface and Volume Properties
  Accessible surface: 610.025  Positive charged surface: 235.465  Negative charged surface: 374.561  Volume: 332.875
  Hydrophobic surface: 340.881  Hydrophilic surface: 269.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.