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ENAMINE-ZINC03397566

 MMsINC code: MMs01418049
Type: Neutral
Formula: C26H21NO7S
SMILES:   S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(cc1)C(OCC1=CC(Oc2c1ccc(O)c2)=
O)=O
InChI:   InChI=1/C26H21NO7S/c28-20-9-12-22-19(14-25(29)34-24(22)15-20)16-33-26(30)18-7-10-21(11-8-18)35(31,32)27-13-3-5-17-4-1-2-6-23(17)27/h1-2,4,6-12,14-15,28H,3,5,13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.52 g/mol  logS: -6.71777  SlogP: 3.69307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380647  Sterimol/B1: 2.5454  Sterimol/B2: 3.63262  Sterimol/B3: 4.9096
  Sterimol/B4: 8.64544  Sterimol/L: 21.2804 
 
 Surface and Volume Properties
  Accessible surface: 734.099  Positive charged surface: 391.481  Negative charged surface: 342.618  Volume: 427.625
  Hydrophobic surface: 520.796  Hydrophilic surface: 213.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.