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CHEMBRIDGE-ZINC01067116

 MMsINC code: MMs00657261
Type: Neutral
Formula: C16H11F3N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(cc(n1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C16H11F3N4OS2/c17-16(18,19)12-8-11(10-4-2-1-3-5-10)21-15(22-12)26-9-13(24)23-14-20-6-7-25-14/h1-8H,9H2,(H,20,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.417 g/mol  logS: -6.98333  SlogP: 4.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00464689  Sterimol/B1: 2.37551  Sterimol/B2: 2.81404  Sterimol/B3: 3.33267
  Sterimol/B4: 7.42289  Sterimol/L: 19.7168 
 
 Surface and Volume Properties
  Accessible surface: 608.122  Positive charged surface: 265.195  Negative charged surface: 337.391  Volume: 317.125
  Hydrophobic surface: 371.177  Hydrophilic surface: 236.945
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.