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ENAMINE-ZINC06852289

 MMsINC code: MMs01706829
Type: Neutral
Formula: C20H20N4OS
SMILES:   S(Cc1ccc(cc1)C#N)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H20N4OS/c1-14(2)24-19(17-8-10-18(25-3)11-9-17)22-23-20(24)26-13-16-6-4-15(12-21)5-7-16/h4-11,14H,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=87.6426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.473 g/mol  logS: -7.00982  SlogP: 5.06048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455023  Sterimol/B1: 2.50415  Sterimol/B2: 3.16973  Sterimol/B3: 4.64525
  Sterimol/B4: 6.79247  Sterimol/L: 21.9684 
 
 Surface and Volume Properties
  Accessible surface: 643.398  Positive charged surface: 382.584  Negative charged surface: 260.814  Volume: 353.75
  Hydrophobic surface: 460.838  Hydrophilic surface: 182.56
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.