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APOLLO-ZINC01048709

 MMsINC code: MMs00049033
Type: Neutral
Formula: C9H7F6N3O2S
SMILES:   S(=O)(=O)(NC(N)=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C9H7F6N3O2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)21(19,20)18-7(16)17/h1-3H,(H4,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.03424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.228 g/mol  logS: -4.07113  SlogP: 2.51897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189971  Sterimol/B1: 3.23589  Sterimol/B2: 4.3988  Sterimol/B3: 4.64629
  Sterimol/B4: 4.74048  Sterimol/L: 11.295 
 
 Surface and Volume Properties
  Accessible surface: 449.173  Positive charged surface: 126.952  Negative charged surface: 322.221  Volume: 218
  Hydrophobic surface: 58.6975  Hydrophilic surface: 390.4755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.