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ENAMINE-ZINC03238714

 MMsINC code: MMs01323454
Type: Neutral
Formula: C26H23NO5S2
SMILES:   s1cccc1S(=O)(=O)N(Cc1ccccc1)CC(O)COc1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C26H23NO5S2/c28-20(18-31-21-12-13-25-23(15-21)22-9-4-5-10-24(22)32-25)17-27(16-19-7-2-1-3-8-19)34(29,30)26-11-6-14-33-26/h1-15,20,28H,16-18H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.604 g/mol  logS: -7.96554  SlogP: 5.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691904  Sterimol/B1: 2.39671  Sterimol/B2: 3.77285  Sterimol/B3: 5.53744
  Sterimol/B4: 7.86642  Sterimol/L: 21.5159 
 
 Surface and Volume Properties
  Accessible surface: 746.168  Positive charged surface: 389.473  Negative charged surface: 343.923  Volume: 445.375
  Hydrophobic surface: 643.699  Hydrophilic surface: 102.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.