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NIH-ZINC00074681

 MMsINC code: MMs02520160
Type: Ionized
Formula: C14H9F3NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccccc1C(F)(F)F
InChI:   InChI=1/C14H10F3NO4S/c15-14(16,17)10-6-2-4-8-12(10)23(21,22)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.289 g/mol  logS: -4.33312  SlogP: 2.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12324  Sterimol/B1: 2.57182  Sterimol/B2: 3.10016  Sterimol/B3: 5.10322
  Sterimol/B4: 6.23534  Sterimol/L: 12.5738 
 
 Surface and Volume Properties
  Accessible surface: 484.779  Positive charged surface: 172.483  Negative charged surface: 312.296  Volume: 262.5
  Hydrophobic surface: 279.671  Hydrophilic surface: 205.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02520159
NIH-ZINC00074681