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PUBCHEM-ZINC02913835

 MMsINC code: MMs02958473
Type: Ionized
Formula: C15H12FN2O6S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13FN2O6S/c16-11-3-1-10(2-4-11)14(9-15(19)20)17-25(23,24)13-7-5-12(6-8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.333 g/mol  logS: -4.21418  SlogP: 0.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152113  Sterimol/B1: 3.11602  Sterimol/B2: 3.47725  Sterimol/B3: 5.96466
  Sterimol/B4: 6.00106  Sterimol/L: 15.4726 
 
 Surface and Volume Properties
  Accessible surface: 532.998  Positive charged surface: 208.482  Negative charged surface: 324.516  Volume: 293.25
  Hydrophobic surface: 315.046  Hydrophilic surface: 217.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02958472
PUBCHEM-ZINC02913835