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IFLAB-ZINC02455632

 MMsINC code: MMs01989249
Type: Ionized
Formula: C9H4F3N2O8S-
SMILES:   S(=O)(=O)(CC(=O)[O-])c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F
)(F)F
InChI:   InChI=1/C9H5F3N2O8S/c10-9(11,12)4-1-5(13(17)18)8(6(2-4)14(19)20)23(21,22)3-7(15)16/h1-2H,3H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.197 g/mol  logS: -4.41887  SlogP: 0.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925801  Sterimol/B1: 3.28935  Sterimol/B2: 3.30304  Sterimol/B3: 3.76399
  Sterimol/B4: 6.34271  Sterimol/L: 12.8803 
 
 Surface and Volume Properties
  Accessible surface: 451.123  Positive charged surface: 75.7328  Negative charged surface: 375.39  Volume: 225.5
  Hydrophobic surface: 86.1993  Hydrophilic surface: 364.9237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01989248
IFLAB-ZINC02455632