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ENAMINE-ZINC00710091

 MMsINC code: MMs01235197
Type: Neutral
Formula: C22H19BrN2O3S
SMILES:   Brc1ccc(cc1)C1=NN(S(=O)(=O)c2ccccc2)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C22H19BrN2O3S/c1-28-19-13-9-17(10-14-19)22-15-21(16-7-11-18(23)12-8-16)24-25(22)29(26,27)20-5-3-2-4-6-20/h2-14,22H,15H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=130.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.375 g/mol  logS: -6.36224  SlogP: 5.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161263  Sterimol/B1: 3.0539  Sterimol/B2: 5.34529  Sterimol/B3: 6.89036
  Sterimol/B4: 8.72034  Sterimol/L: 16.2434 
 
 Surface and Volume Properties
  Accessible surface: 690.657  Positive charged surface: 353.047  Negative charged surface: 337.61  Volume: 392.625
  Hydrophobic surface: 627.849  Hydrophilic surface: 62.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.