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PUBCHEM-ZINC06599957

 MMsINC code: MMs03815219
Type: Neutral
Formula: C15H14FN5O8S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(OC)cc(F)n1)c1cc([N+](=O)[O-])ccc1C(OCC
)=O
InChI:   InChI=1/C15H14FN5O8S/c1-3-29-13(22)9-5-4-8(21(24)25)6-10(9)30(26,27)20-15(23)19-14-17-11(16)7-12(18-14)28-2/h4-7H,3H2,1-2H3,(H2,17,18,19,20,23)

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Potential Energy
Epot(MMFF94)=-13.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.368 g/mol  logS: -5.44679  SlogP: 1.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136968  Sterimol/B1: 2.51752  Sterimol/B2: 3.1354  Sterimol/B3: 5.74008
  Sterimol/B4: 11.3829  Sterimol/L: 14.6488 
 
 Surface and Volume Properties
  Accessible surface: 658.058  Positive charged surface: 370.919  Negative charged surface: 287.139  Volume: 340.5
  Hydrophobic surface: 368.658  Hydrophilic surface: 289.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.