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ENAMINE-ZINC04581255

 MMsINC code: MMs01549169
Type: Neutral
Formula: C17H15FN2O5S
SMILES:   s1c2CCCCc2cc1C(OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])=O
InChI:   InChI=1/C17H15FN2O5S/c18-11-5-6-12(13(8-11)20(23)24)19-16(21)9-25-17(22)15-7-10-3-1-2-4-14(10)26-15/h5-8H,1-4,9H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.38 g/mol  logS: -5.74373  SlogP: 3.46964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145133  Sterimol/B1: 2.33586  Sterimol/B2: 2.50891  Sterimol/B3: 3.66929
  Sterimol/B4: 6.62954  Sterimol/L: 19.1037 
 
 Surface and Volume Properties
  Accessible surface: 603.456  Positive charged surface: 321.921  Negative charged surface: 281.534  Volume: 315.75
  Hydrophobic surface: 455.516  Hydrophilic surface: 147.94
 
 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.