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PUBCHEM-ZINC06485164

 MMsINC code: MMs03761307
Type: Neutral
Formula: C12H11F4N3O3S
SMILES:   S(=O)(=O)(C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F)C
InChI:   InChI=1/C12H11F4N3O3S/c1-23(21,22)12(15,16)11(20,5-19-7-17-6-18-19)9-3-2-8(13)4-10(9)14/h2-4,6-7,20H,5H2,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.296 g/mol  logS: -2.90318  SlogP: 2.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214008  Sterimol/B1: 2.28123  Sterimol/B2: 3.61593  Sterimol/B3: 4.08571
  Sterimol/B4: 7.68282  Sterimol/L: 13.6245 
 
 Surface and Volume Properties
  Accessible surface: 471.636  Positive charged surface: 256.613  Negative charged surface: 215.023  Volume: 259.125
  Hydrophobic surface: 322.516  Hydrophilic surface: 149.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.