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ENAMINE-ZINC00435856

 MMsINC code: MMs01230479
Type: Neutral
Formula: C13H11FN2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C13H11FN2O4S/c1-9-2-5-11(6-3-9)21(19,20)15-10-4-7-12(14)13(8-10)16(17)18/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.60585  SlogP: 2.84312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216866  Sterimol/B1: 3.03798  Sterimol/B2: 3.90696  Sterimol/B3: 4.62518
  Sterimol/B4: 7.3151  Sterimol/L: 12.5544 
 
 Surface and Volume Properties
  Accessible surface: 487.95  Positive charged surface: 211.674  Negative charged surface: 276.276  Volume: 251.625
  Hydrophobic surface: 328.846  Hydrophilic surface: 159.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.