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PUBCHEM-ZINC02170321

 MMsINC code: MMs02879808
Type: Ionized
Formula: C7H4F3N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C7H4F3N2O4S/c8-7(9,10)4-1-2-6(17(11,15)16)5(3-4)12(13)14/h1-3H,(H-,11,15,16)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.179 g/mol  logS: -3.48266  SlogP: 1.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858037  Sterimol/B1: 2.6935  Sterimol/B2: 3.01376  Sterimol/B3: 3.25075
  Sterimol/B4: 5.91928  Sterimol/L: 10.9296 
 
 Surface and Volume Properties
  Accessible surface: 381.753  Positive charged surface: 69.1823  Negative charged surface: 312.571  Volume: 174.25
  Hydrophobic surface: 110.496  Hydrophilic surface: 271.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02879807
PUBCHEM-ZINC02170321