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ENAMINE-ZINC03221467

 MMsINC code: MMs01313637
Type: Neutral
Formula: C23H20BrNO6S
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1
InChI:   InChI=1/C23H20BrNO6S/c1-25(20-5-3-4-6-22(20)30-2)32(28,29)19-13-9-17(10-14-19)23(27)31-15-21(26)16-7-11-18(24)12-8-16/h3-14H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.384 g/mol  logS: -6.74405  SlogP: 4.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385286  Sterimol/B1: 2.13123  Sterimol/B2: 2.74745  Sterimol/B3: 5.4228
  Sterimol/B4: 6.86546  Sterimol/L: 23.0267 
 
 Surface and Volume Properties
  Accessible surface: 723.047  Positive charged surface: 373.209  Negative charged surface: 349.838  Volume: 424.75
  Hydrophobic surface: 598.935  Hydrophilic surface: 124.112
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.