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PUBCHEM-ZINC03028529

 MMsINC code: MMs02982591
Type: Neutral
Formula: C20H23FN2O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)CCCCC(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H23FN2O6S/c1-2-29-20(24)9-5-6-14-22(15-16-7-3-4-8-19(16)21)30(27,28)18-12-10-17(11-13-18)23(25)26/h3-4,7-8,10-13H,2,5-6,9,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.476 g/mol  logS: -5.17239  SlogP: 3.9246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056034  Sterimol/B1: 2.67916  Sterimol/B2: 5.03035  Sterimol/B3: 5.21912
  Sterimol/B4: 9.80223  Sterimol/L: 18.5459 
 
 Surface and Volume Properties
  Accessible surface: 692.234  Positive charged surface: 372.357  Negative charged surface: 319.877  Volume: 384.75
  Hydrophobic surface: 495.023  Hydrophilic surface: 197.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.