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ENAMINE-ZINC03331887

 MMsINC code: MMs01377261
Type: Neutral
Formula: C22H16O5S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(Oc2cc(ccc2)CC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C22H16O5S/c1-2-14-6-5-7-16(12-14)27-22(24)15-10-11-18-20(13-15)28(25,26)19-9-4-3-8-17(19)21(18)23/h3-13H,2H2,1H3

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Potential Energy
Epot(MMFF94)=95.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.431 g/mol  logS: -6.87994  SlogP: 3.84537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442769  Sterimol/B1: 2.6113  Sterimol/B2: 2.90832  Sterimol/B3: 4.70736
  Sterimol/B4: 5.78387  Sterimol/L: 19.6004 
 
 Surface and Volume Properties
  Accessible surface: 629.988  Positive charged surface: 317.03  Negative charged surface: 312.958  Volume: 347.375
  Hydrophobic surface: 480.466  Hydrophilic surface: 149.522
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.