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IBS-ZINC01243625

 MMsINC code: MMs01763400
Type: Neutral
Formula: C20H25N5O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)N\N=C(/C)\c1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C20H25N5O3S/c1-16-3-5-19(6-4-16)29(27,28)25-13-11-24(12-14-25)15-20(26)23-22-17(2)18-7-9-21-10-8-18/h3-10H,11-15H2,1-2H3,(H,23,26)/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.518 g/mol  logS: -3.04682  SlogP: 1.23672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300253  Sterimol/B1: 2.53648  Sterimol/B2: 3.39846  Sterimol/B3: 5.53435
  Sterimol/B4: 7.10609  Sterimol/L: 22.1885 
 
 Surface and Volume Properties
  Accessible surface: 701.618  Positive charged surface: 467.565  Negative charged surface: 234.053  Volume: 386.875
  Hydrophobic surface: 575.249  Hydrophilic surface: 126.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01763401
IBS-ZINC01243625