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PUBCHEM-ZINC01031525

 MMsINC code: MMs02760233
Type: Neutral
Formula: C16H9F6N3O3S2
SMILES:   s1c2cc(cnc2cc1C(=O)NNS(=O)(=O)c1cc(ccc1)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C16H9F6N3O3S2/c17-15(18,19)8-2-1-3-10(4-8)30(27,28)25-24-14(26)13-6-11-12(29-13)5-9(7-23-11)16(20,21)22/h1-7,25H,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.386 g/mol  logS: -6.035  SlogP: 4.5802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396952  Sterimol/B1: 2.58984  Sterimol/B2: 2.86326  Sterimol/B3: 5.30992
  Sterimol/B4: 7.09843  Sterimol/L: 18.3305 
 
 Surface and Volume Properties
  Accessible surface: 625.698  Positive charged surface: 191.865  Negative charged surface: 433.833  Volume: 329.75
  Hydrophobic surface: 266.244  Hydrophilic surface: 359.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.