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MAYBRIDGE-ZINC00126311

 MMsINC code: MMs02136357
Type: Neutral
Formula: C12H8F3NO2S2
SMILES:   s1cccc1CSc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C12H8F3NO2S2/c13-12(14,15)8-3-4-11(10(6-8)16(17)18)20-7-9-2-1-5-19-9/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.327 g/mol  logS: -5.82763  SlogP: 5.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400143  Sterimol/B1: 2.78368  Sterimol/B2: 3.87557  Sterimol/B3: 4.42991
  Sterimol/B4: 5.44149  Sterimol/L: 15.2065 
 
 Surface and Volume Properties
  Accessible surface: 484.72  Positive charged surface: 148.272  Negative charged surface: 336.448  Volume: 241.375
  Hydrophobic surface: 284.525  Hydrophilic surface: 200.195
 
 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.