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ENAMINE-ZINC03581372

 MMsINC code: MMs01517514
Type: Neutral
Formula: C16H16BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C(OCC)=O)cc1C
InChI:   InChI=1/C16H16BrNO4S/c1-3-22-16(19)13-6-4-5-7-15(13)18-23(20,21)12-8-9-14(17)11(2)10-12/h4-10,18H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -5.00652  SlogP: 3.73502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237647  Sterimol/B1: 3.63567  Sterimol/B2: 4.28201  Sterimol/B3: 6.5028
  Sterimol/B4: 6.58148  Sterimol/L: 14.3836 
 
 Surface and Volume Properties
  Accessible surface: 578.497  Positive charged surface: 288.37  Negative charged surface: 290.127  Volume: 314.25
  Hydrophobic surface: 457.459  Hydrophilic surface: 121.038
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.