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ENAMINE-ZINC02451279

 MMsINC code: MMs01251106
Type: Ionized
Formula: C12H12F3N2O6S-
SMILES:   S(=O)(=O)(NCC(CCC(=O)[O-])C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H13F3N2O6S/c13-12(14,15)8(5-6-11(18)19)7-16-24(22,23)10-4-2-1-3-9(10)17(20)21/h1-4,8,16H,5-7H2,(H,18,19)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=3.92049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.296 g/mol  logS: -3.51239  SlogP: 1.0016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206074  Sterimol/B1: 3.48611  Sterimol/B2: 3.59942  Sterimol/B3: 4.96219
  Sterimol/B4: 6.71392  Sterimol/L: 11.6445 
 
 Surface and Volume Properties
  Accessible surface: 520.491  Positive charged surface: 177.825  Negative charged surface: 342.666  Volume: 270.875
  Hydrophobic surface: 208.615  Hydrophilic surface: 311.876
 
 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:


MMs01251105
ENAMINE-ZINC02451279