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PUBCHEM-ZINC05943333

 MMsINC code: MMs03455018
Type: Neutral
Formula: C10H5F3N4O4S2
SMILES:   s1c(nnc1Sc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F)F)C
InChI:   InChI=1/C10H5F3N4O4S2/c1-4-14-15-9(22-4)23-8-6(16(18)19)2-5(10(11,12)13)3-7(8)17(20)21/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.3 g/mol  logS: -6.79765  SlogP: 4.14442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131699  Sterimol/B1: 2.50132  Sterimol/B2: 5.34685  Sterimol/B3: 5.35196
  Sterimol/B4: 5.41707  Sterimol/L: 14.5009 
 
 Surface and Volume Properties
  Accessible surface: 495.287  Positive charged surface: 116.537  Negative charged surface: 378.75  Volume: 249.25
  Hydrophobic surface: 225.147  Hydrophilic surface: 270.14
 
 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.