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ENAMINE-ZINC06507762

 MMsINC code: MMs01664590
Type: Neutral
Formula: C20H16N4OS
SMILES:   s1ccnc1NC(=O)c1cn(nc1-c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C20H16N4OS/c1-14-6-5-7-15(12-14)18-17(19(25)22-20-21-10-11-26-20)13-24(23-18)16-8-3-2-4-9-16/h2-13H,1H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=90.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -5.84925  SlogP: 4.55652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263661  Sterimol/B1: 2.2645  Sterimol/B2: 2.51155  Sterimol/B3: 3.97213
  Sterimol/B4: 12.8898  Sterimol/L: 16.4281 
 
 Surface and Volume Properties
  Accessible surface: 622.75  Positive charged surface: 333.087  Negative charged surface: 289.662  Volume: 335.125
  Hydrophobic surface: 536.218  Hydrophilic surface: 86.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.