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MAYBRIDGE-ZINC00096564

 MMsINC code: MMs02131074
Type: Neutral
Formula: C11H6F3NO2S2
SMILES:   s1cccc1Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C11H6F3NO2S2/c12-11(13,14)7-3-4-9(8(6-7)15(16)17)19-10-2-1-5-18-10/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.3 g/mol  logS: -6.04193  SlogP: 5.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141734  Sterimol/B1: 3.51094  Sterimol/B2: 3.56417  Sterimol/B3: 4.77948
  Sterimol/B4: 5.42799  Sterimol/L: 13.268 
 
 Surface and Volume Properties
  Accessible surface: 446.595  Positive charged surface: 128.454  Negative charged surface: 318.141  Volume: 224.875
  Hydrophobic surface: 278.745  Hydrophilic surface: 167.85
 
 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.