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ENAMINE-ZINC03243040

 MMsINC code: MMs01325995
Type: Neutral
Formula: C21H18BrNO7S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(cc2)C(OCC(=O)c2cc(OC)ccc2OC)=O)cc1
InChI:   InChI=1/C21H18BrNO7S2/c1-28-15-7-8-18(29-2)16(11-15)17(24)12-30-21(25)13-3-5-14(6-4-13)23-32(26,27)20-10-9-19(22)31-20/h3-11,23H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.411 g/mol  logS: -6.99512  SlogP: 4.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070831  Sterimol/B1: 2.52308  Sterimol/B2: 4.52088  Sterimol/B3: 6.12189
  Sterimol/B4: 8.57233  Sterimol/L: 19.9697 
 
 Surface and Volume Properties
  Accessible surface: 768.85  Positive charged surface: 403.016  Negative charged surface: 365.834  Volume: 420.625
  Hydrophobic surface: 601.534  Hydrophilic surface: 167.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.