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ENAMINE-ZINC04863666

 MMsINC code: MMs01558351
Type: Neutral
Formula: C7H6F3NOS
SMILES:   S(=O)(C(F)(F)F)c1ccc(N)cc1
InChI:   InChI=1/C7H6F3NOS/c8-7(9,10)13(12)6-3-1-5(11)2-4-6/h1-4H,11H2/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.191 g/mol  logS: -2.53488  SlogP: 2.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823757  Sterimol/B1: 2.42278  Sterimol/B2: 2.94835  Sterimol/B3: 3.22136
  Sterimol/B4: 4.82796  Sterimol/L: 11.3942 
 
 Surface and Volume Properties
  Accessible surface: 348.427  Positive charged surface: 155.607  Negative charged surface: 192.82  Volume: 154.75
  Hydrophobic surface: 136.434  Hydrophilic surface: 211.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.