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CHEMBRIDGE-ZINC02868425

 MMsINC code: MMs00729877
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(CCOc1ccccc1)c1nnc(n1CC=C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C22H24N4O2S/c1-3-14-26-20(17(2)23-21(27)18-10-6-4-7-11-18)24-25-22(26)29-16-15-28-19-12-8-5-9-13-19/h3-13,17H,1,14-16H2,2H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.91454  SlogP: 4.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052772  Sterimol/B1: 2.0656  Sterimol/B2: 4.31832  Sterimol/B3: 7.073
  Sterimol/B4: 7.44337  Sterimol/L: 22.4185 
 
 Surface and Volume Properties
  Accessible surface: 734.752  Positive charged surface: 414.307  Negative charged surface: 320.445  Volume: 396.75
  Hydrophobic surface: 561.312  Hydrophilic surface: 173.44
 
 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.