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ENAMINE-ZINC06509557

 MMsINC code: MMs01665951
Type: Neutral
Formula: C19H18N6S2
SMILES:   s1cc(nc1Nc1ccccc1)CSc1nnnn1-c1ccc(cc1C)C
InChI:   InChI=1/C19H18N6S2/c1-13-8-9-17(14(2)10-13)25-19(22-23-24-25)27-12-16-11-26-18(21-16)20-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=110.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.527 g/mol  logS: -6.32337  SlogP: 5.03794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594517  Sterimol/B1: 2.05565  Sterimol/B2: 4.14561  Sterimol/B3: 4.40769
  Sterimol/B4: 9.32226  Sterimol/L: 18.3896 
 
 Surface and Volume Properties
  Accessible surface: 668.337  Positive charged surface: 343.571  Negative charged surface: 292.139  Volume: 363.875
  Hydrophobic surface: 555.401  Hydrophilic surface: 112.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.