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ENAMINE-ZINC02643520

MMsINC code: MMs01270409

Type: Neutral
Formula: C19H14BrF2NO2S
SMILES:   Brc1cc(F)c(cc1)CN(S(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C19H14BrF2NO2S/c20-15-7-6-14(19(22)12-15)13-23(17-4-2-1-3-5-17)26(24,25)18-10-8-16(21)9-11-18/h1-12H,13H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.292 g/mol  logS: -6.57055  SlogP: 5.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114502  Sterimol/B1: 2.5527  Sterimol/B2: 3.40639  Sterimol/B3: 4.1287
  Sterimol/B4: 9.26951  Sterimol/L: 16.4644 
 
 Surface and Volume Properties
  Accessible surface: 588.66  Positive charged surface: 250.226  Negative charged surface: 338.434  Volume: 342
  Hydrophobic surface: 542.652  Hydrophilic surface: 46.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.