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ENAMINE-ZINC03417681

 MMsINC code: MMs01429939
Type: Neutral
Formula: C20H22N2O7S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)COC(=O)c2ccc(O)cc2O)cc1
InChI:   InChI=1/C20H22N2O7S/c23-15-6-9-17(18(24)12-15)20(26)29-13-19(25)21-14-4-7-16(8-5-14)30(27,28)22-10-2-1-3-11-22/h4-9,12,23-24H,1-3,10-11,13H2,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.469 g/mol  logS: -3.70685  SlogP: 2.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292942  Sterimol/B1: 3.92772  Sterimol/B2: 4.13724  Sterimol/B3: 4.43266
  Sterimol/B4: 4.70046  Sterimol/L: 21.833 
 
 Surface and Volume Properties
  Accessible surface: 698.783  Positive charged surface: 442.583  Negative charged surface: 256.199  Volume: 377.125
  Hydrophobic surface: 474.094  Hydrophilic surface: 224.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.