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APOLLO-ZINC04277629

 MMsINC code: MMs00057802
Type: Tautomer
Formula: C7H4F3NO2S
SMILES:   s1ccnc1C(=O)\C=C(\O)/C(F)(F)F
InChI:   InChI=1/C7H4F3NO2S/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-3,13H/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.174 g/mol  logS: -1.65413  SlogP: 2.7499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019355  Sterimol/B1: 2.54243  Sterimol/B2: 2.6629  Sterimol/B3: 2.69696
  Sterimol/B4: 4.54344  Sterimol/L: 12.0752 
 
 Surface and Volume Properties
  Accessible surface: 357.43  Positive charged surface: 132.423  Negative charged surface: 225.007  Volume: 156.25
  Hydrophobic surface: 183.147  Hydrophilic surface: 174.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00057799
APOLLO-ZINC04277629