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PUBCHEM-ZINC02684909

 MMsINC code: MMs02909790
Type: Neutral
Formula: C10H7F3N2O8S
SMILES:   S(=O)(=O)(CC(OCC(F)(F)F)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-
]
InChI:   InChI=1/C10H7F3N2O8S/c11-10(12,13)5-23-9(16)4-24(21,22)8-2-1-6(14(17)18)3-7(8)15(19)20/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.232 g/mol  logS: -4.59719  SlogP: 1.8021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604614  Sterimol/B1: 2.9056  Sterimol/B2: 3.30083  Sterimol/B3: 4.49137
  Sterimol/B4: 6.06195  Sterimol/L: 16.754 
 
 Surface and Volume Properties
  Accessible surface: 512.688  Positive charged surface: 150.926  Negative charged surface: 361.762  Volume: 245.375
  Hydrophobic surface: 175.252  Hydrophilic surface: 337.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.