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ENAMINE-ZINC05383171

 MMsINC code: MMs01608630
Type: Neutral
Formula: C14H12BrFN2O3S
SMILES:   Brc1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C14H12BrFN2O3S/c1-9(19)17-11-3-5-12(6-4-11)22(20,21)18-14-7-2-10(15)8-13(14)16/h2-8,18H,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.229 g/mol  logS: -4.64154  SlogP: 3.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115346  Sterimol/B1: 3.93393  Sterimol/B2: 4.08601  Sterimol/B3: 5.12186
  Sterimol/B4: 6.52432  Sterimol/L: 14.778 
 
 Surface and Volume Properties
  Accessible surface: 545.818  Positive charged surface: 230.292  Negative charged surface: 315.526  Volume: 289.75
  Hydrophobic surface: 413.111  Hydrophilic surface: 132.707
 
 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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Ions/Tautomers related molecules: no related molecules available.