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ASINEX-ZINC00804539

 MMsINC code: MMs00171879
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(Oc2ccccc2)CC)cc1
InChI:   InChI=1/C19H19N3O4S2/c1-2-17(26-15-6-4-3-5-7-15)18(23)21-14-8-10-16(11-9-14)28(24,25)22-19-20-12-13-27-19/h3-13,17H,2H2,1H3,(H,20,22)(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -5.09388  SlogP: 3.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521069  Sterimol/B1: 2.3295  Sterimol/B2: 2.89143  Sterimol/B3: 5.08219
  Sterimol/B4: 7.13278  Sterimol/L: 19.2939 
 
 Surface and Volume Properties
  Accessible surface: 652.314  Positive charged surface: 360.61  Negative charged surface: 291.704  Volume: 361.25
  Hydrophobic surface: 477.452  Hydrophilic surface: 174.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.