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CHEMDIV-ZINC06796689

 MMsINC code: MMs01025452
Type: Neutral
Formula: C20H24N4OS
SMILES:   S(Cc1cnn(c1-n1cccc1)-c1ccccc1)CCC(=O)NCCC
InChI:   InChI=1/C20H24N4OS/c1-2-11-21-19(25)10-14-26-16-17-15-22-24(18-8-4-3-5-9-18)20(17)23-12-6-7-13-23/h3-9,12-13,15H,2,10-11,14,16H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=74.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -3.56005  SlogP: 4.0789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441493  Sterimol/B1: 3.30755  Sterimol/B2: 4.32908  Sterimol/B3: 4.77031
  Sterimol/B4: 5.61824  Sterimol/L: 21.6635 
 
 Surface and Volume Properties
  Accessible surface: 673.85  Positive charged surface: 438.89  Negative charged surface: 234.96  Volume: 367.5
  Hydrophobic surface: 539.15  Hydrophilic surface: 134.7
 
 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.