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ENAMINE-ZINC05208468

 MMsINC code: MMs01596301
Type: Neutral
Formula: C20H28N4O2S
SMILES:   S(CC(=O)N(C)C1CCCCC1)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4O2S/c1-4-24-19(15-10-12-17(26-3)13-11-15)21-22-20(24)27-14-18(25)23(2)16-8-6-5-7-9-16/h10-13,16H,4-9,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -6.1015  SlogP: 4.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022606  Sterimol/B1: 2.46273  Sterimol/B2: 3.00096  Sterimol/B3: 4.06151
  Sterimol/B4: 7.1635  Sterimol/L: 22.835 
 
 Surface and Volume Properties
  Accessible surface: 676.874  Positive charged surface: 483.633  Negative charged surface: 193.241  Volume: 379.5
  Hydrophobic surface: 553.778  Hydrophilic surface: 123.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.