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CHEMBLOCK-ZINC04580688

 MMsINC code: MMs00559210
Type: Neutral
Formula: C15H13FN2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1cc([N+](=O)[O-])ccc1)c1ccc(F)cc1
InChI:   InChI=1/C15H13FN2O6S/c16-11-4-6-13(7-5-11)25(23,24)17-14(9-15(19)20)10-2-1-3-12(8-10)18(21)22/h1-8,14,17H,9H2,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=35.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.341 g/mol  logS: -3.95373  SlogP: 2.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183479  Sterimol/B1: 3.71314  Sterimol/B2: 3.79144  Sterimol/B3: 5.41567
  Sterimol/B4: 5.75102  Sterimol/L: 14.5576 
 
 Surface and Volume Properties
  Accessible surface: 538.394  Positive charged surface: 238.377  Negative charged surface: 300.016  Volume: 293.75
  Hydrophobic surface: 317.314  Hydrophilic surface: 221.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00559211
CHEMBLOCK-ZINC04580688