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ENAMINE-ZINC03351020

 MMsINC code: MMs01389588
Type: Neutral
Formula: C26H26N2O7S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OC(C(=O)Nc1cc(ccc1)C(
=O)C)C)=O
InChI:   InChI=1/C26H26N2O7S/c1-17(29)19-7-5-9-21(15-19)27-25(30)18(2)35-26(31)20-8-6-10-24(16-20)36(32,33)28(3)22-11-13-23(34-4)14-12-22/h5-16,18H,1-4H3,(H,27,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.567 g/mol  logS: -6.19032  SlogP: 3.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412536  Sterimol/B1: 2.22805  Sterimol/B2: 3.93388  Sterimol/B3: 5.28046
  Sterimol/B4: 10.3171  Sterimol/L: 22.4338 
 
 Surface and Volume Properties
  Accessible surface: 817.242  Positive charged surface: 494.532  Negative charged surface: 322.71  Volume: 461.5
  Hydrophobic surface: 629.019  Hydrophilic surface: 188.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.