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CHEMDIV-ZINC06796613

 MMsINC code: MMs01025434
Type: Neutral
Formula: C20H24N4OS
SMILES:   S(Cc1cnn(c1-n1cccc1)-c1ccccc1)CC(=O)NCCCC
InChI:   InChI=1/C20H24N4OS/c1-2-3-11-21-19(25)16-26-15-17-14-22-24(18-9-5-4-6-10-18)20(17)23-12-7-8-13-23/h4-10,12-14H,2-3,11,15-16H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=88.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -4.19335  SlogP: 4.0789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494174  Sterimol/B1: 3.47108  Sterimol/B2: 4.39987  Sterimol/B3: 4.78993
  Sterimol/B4: 5.60006  Sterimol/L: 21.5729 
 
 Surface and Volume Properties
  Accessible surface: 676.153  Positive charged surface: 442.772  Negative charged surface: 233.38  Volume: 366.375
  Hydrophobic surface: 539.834  Hydrophilic surface: 136.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.