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CHEMBLOCK-ZINC04013949

 MMsINC code: MMs00541553
Type: Neutral
Formula: C20H18N4OS
SMILES:   S(CC(=O)Nc1ccccc1C#N)c1nccn1CCc1ccccc1
InChI:   InChI=1/C20H18N4OS/c21-14-17-8-4-5-9-18(17)23-19(25)15-26-20-22-11-13-24(20)12-10-16-6-2-1-3-7-16/h1-9,11,13H,10,12,15H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=79.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -5.68298  SlogP: 3.99465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130851  Sterimol/B1: 2.47576  Sterimol/B2: 2.60964  Sterimol/B3: 3.16089
  Sterimol/B4: 9.72558  Sterimol/L: 18.9979 
 
 Surface and Volume Properties
  Accessible surface: 648.848  Positive charged surface: 381.452  Negative charged surface: 267.396  Volume: 351.875
  Hydrophobic surface: 489.441  Hydrophilic surface: 159.407
 
 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.