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PUBCHEM-ZINC06101750

 MMsINC code: MMs03543608
Type: Neutral
Formula: C20H17BrN2O2S
SMILES:   Brc1ccc(\N=C\c2ccccc2NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H17BrN2O2S/c1-15-6-12-19(13-7-15)26(24,25)23-20-5-3-2-4-16(20)14-22-18-10-8-17(21)9-11-18/h2-14,23H,1H3/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.338 g/mol  logS: -6.53577  SlogP: 5.30892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208243  Sterimol/B1: 2.16703  Sterimol/B2: 2.81791  Sterimol/B3: 6.39956
  Sterimol/B4: 9.07724  Sterimol/L: 15.6591 
 
 Surface and Volume Properties
  Accessible surface: 633.651  Positive charged surface: 293.623  Negative charged surface: 340.028  Volume: 358.75
  Hydrophobic surface: 556.179  Hydrophilic surface: 77.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.