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ENAMINE-ZINC05257285

 MMsINC code: MMs01602587
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2ccccc2)CC1
InChI:   InChI=1/C20H20N2O4S/c23-19(16-9-5-2-6-10-16)22-18(13-15-7-3-1-4-8-15)20(24)21-17-11-12-27(25,26)14-17/h1-10,13,17H,11-12,14H2,(H,21,24)(H,22,23)/b18-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.50463  SlogP: 1.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602805  Sterimol/B1: 2.86052  Sterimol/B2: 3.05585  Sterimol/B3: 4.13654
  Sterimol/B4: 9.96596  Sterimol/L: 16.0371 
 
 Surface and Volume Properties
  Accessible surface: 622.284  Positive charged surface: 333.258  Negative charged surface: 289.026  Volume: 349.625
  Hydrophobic surface: 495.776  Hydrophilic surface: 126.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.