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ASINEX-ZINC03111387

 MMsINC code: MMs00286230
Type: Neutral
Formula: C7H3F3N2O6S
SMILES:   S(=O)(=O)(C(F)(F)F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H3F3N2O6S/c8-7(9,10)19(17,18)6-2-1-4(11(13)14)3-5(6)12(15)16/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.169 g/mol  logS: -4.24498  SlogP: 2.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090011  Sterimol/B1: 2.69875  Sterimol/B2: 3.476  Sterimol/B3: 3.48148
  Sterimol/B4: 6.24946  Sterimol/L: 12.11 
 
 Surface and Volume Properties
  Accessible surface: 387.046  Positive charged surface: 70.2316  Negative charged surface: 316.814  Volume: 182.875
  Hydrophobic surface: 102.047  Hydrophilic surface: 284.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.