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ENAMINE-ZINC03511364

 MMsINC code: MMs01483142
Type: Neutral
Formula: C25H21NO6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)
=O
InChI:   InChI=1/C25H21NO6S/c27-23-15-19(24-21-9-2-1-6-17(21)10-11-22(24)32-23)16-31-25(28)18-7-5-8-20(14-18)33(29,30)26-12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.51 g/mol  logS: -7.30048  SlogP: 3.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582763  Sterimol/B1: 2.51202  Sterimol/B2: 3.74189  Sterimol/B3: 4.59608
  Sterimol/B4: 9.52109  Sterimol/L: 18.8459 
 
 Surface and Volume Properties
  Accessible surface: 716.405  Positive charged surface: 388.432  Negative charged surface: 319.129  Volume: 410.625
  Hydrophobic surface: 553.914  Hydrophilic surface: 162.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.