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ENAMINE-ZINC02451280

MMsINC code: MMs01251108

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-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.15188 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: 0.158258  Sterimol/B1: 2.47458  Sterimol/B2: 3.21054  Sterimol/B3: 5.89215
  Sterimol/B4: 6.34915  Sterimol/L: 13.8767 
 
 Surface and Volume Properties
  Accessible surface: 518.794  Positive charged surface: 182.015  Negative charged surface: 336.779  Volume: 270.25
  Hydrophobic surface: 216.133  Hydrophilic surface: 302.661
 
 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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MMs01251107
ENAMINE-ZINC02451280