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ENAMINE-ZINC07191731

 MMsINC code: MMs01724188
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cc(cc2)C(=O)Nc1cc(ccc1C)C(OC)=O)C
InChI:   InChI=1/C20H22N2O5S/c1-12-5-6-15(20(24)27-3)11-17(12)21-19(23)14-7-8-18-16(10-14)9-13(2)22(18)28(4,25)26/h5-8,10-11,13H,9H2,1-4H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.32171  SlogP: 2.74449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450762  Sterimol/B1: 2.07052  Sterimol/B2: 3.04581  Sterimol/B3: 4.9643
  Sterimol/B4: 8.4919  Sterimol/L: 19.1127 
 
 Surface and Volume Properties
  Accessible surface: 655.715  Positive charged surface: 404.338  Negative charged surface: 251.377  Volume: 361.625
  Hydrophobic surface: 515.639  Hydrophilic surface: 140.076
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.