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PUBCHEM-ZINC03028576

 MMsINC code: MMs02982599
Type: Neutral
Formula: C15H11F3N2O3S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])\C=N\OC)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H11F3N2O3S/c1-23-19-9-10-5-6-14(13(7-10)20(21)22)24-12-4-2-3-11(8-12)15(16,17)18/h2-9H,1H3/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.324 g/mol  logS: -6.31058  SlogP: 5.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103683  Sterimol/B1: 2.02768  Sterimol/B2: 4.12571  Sterimol/B3: 4.24206
  Sterimol/B4: 9.46792  Sterimol/L: 14.7121 
 
 Surface and Volume Properties
  Accessible surface: 560.753  Positive charged surface: 264.037  Negative charged surface: 296.716  Volume: 285.625
  Hydrophobic surface: 325.809  Hydrophilic surface: 234.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.