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ENAMINE-ZINC03523142

 MMsINC code: MMs01490131
Type: Neutral
Formula: C21H22BrNO6S
SMILES:   Brc1ccc(OC)cc1C(OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)=O
InChI:   InChI=1/C21H22BrNO6S/c1-28-16-7-10-19(22)18(13-16)21(25)29-14-20(24)15-5-8-17(9-6-15)30(26,27)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.378 g/mol  logS: -5.67434  SlogP: 3.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311823  Sterimol/B1: 2.55468  Sterimol/B2: 3.39248  Sterimol/B3: 4.74974
  Sterimol/B4: 8.10864  Sterimol/L: 21.4894 
 
 Surface and Volume Properties
  Accessible surface: 718.969  Positive charged surface: 416.044  Negative charged surface: 302.925  Volume: 404
  Hydrophobic surface: 596.251  Hydrophilic surface: 122.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.