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ENAMINE-ZINC03566198

 MMsINC code: MMs01511552
Type: Neutral
Formula: C11H11BrFN3O2S
SMILES:   Brc1cc(F)c(NS(=O)(=O)c2c(n[nH]c2C)C)cc1
InChI:   InChI=1/C11H11BrFN3O2S/c1-6-11(7(2)15-14-6)19(17,18)16-10-4-3-8(12)5-9(10)13/h3-5,16H,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.196 g/mol  logS: -3.49491  SlogP: 2.72894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226135  Sterimol/B1: 3.38196  Sterimol/B2: 3.45602  Sterimol/B3: 4.50989
  Sterimol/B4: 5.979  Sterimol/L: 13.2583 
 
 Surface and Volume Properties
  Accessible surface: 464.125  Positive charged surface: 193.073  Negative charged surface: 271.051  Volume: 250.625
  Hydrophobic surface: 330.187  Hydrophilic surface: 133.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.