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PUBCHEM-ZINC05942441

 MMsINC code: MMs03454595
Type: Neutral
Formula: C14H9F3N2O4S
SMILES:   S(c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C14H9F3N2O4S/c1-8-2-4-10(5-3-8)24-13-11(18(20)21)6-9(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.296 g/mol  logS: -7.34107  SlogP: 5.29292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187298  Sterimol/B1: 2.4125  Sterimol/B2: 5.28506  Sterimol/B3: 5.4123
  Sterimol/B4: 6.07481  Sterimol/L: 14.4407 
 
 Surface and Volume Properties
  Accessible surface: 513.027  Positive charged surface: 158.203  Negative charged surface: 354.824  Volume: 269.375
  Hydrophobic surface: 258.704  Hydrophilic surface: 254.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.