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ENAMINE-ZINC03532249

 MMsINC code: MMs01494336
Type: Neutral
Formula: C26H25NO5S
SMILES:   S(CC(=O)N1CCCC1)c1ccccc1C(OCC1=CC(Oc2c1cc1CCCc1c2)=O)=O
InChI:   InChI=1/C26H25NO5S/c28-24(27-10-3-4-11-27)16-33-23-9-2-1-8-20(23)26(30)31-15-19-14-25(29)32-22-13-18-7-5-6-17(18)12-21(19)22/h1-2,8-9,12-14H,3-7,10-11,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.554 g/mol  logS: -7.95804  SlogP: 4.04914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00797882  Sterimol/B1: 2.54481  Sterimol/B2: 2.62029  Sterimol/B3: 3.05722
  Sterimol/B4: 10.0671  Sterimol/L: 21.804 
 
 Surface and Volume Properties
  Accessible surface: 764.345  Positive charged surface: 480.431  Negative charged surface: 283.915  Volume: 430.5
  Hydrophobic surface: 609.817  Hydrophilic surface: 154.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.