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COMGENEX-ZINC02453035

 MMsINC code: MMs01128864
Type: Neutral
Formula: C20H18N4OS
SMILES:   S(Cc1ccc(cc1)C#N)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18N4OS/c1-3-12-24-19(17-8-10-18(25-2)11-9-17)22-23-20(24)26-14-16-6-4-15(13-21)5-7-16/h3-11H,1,12,14H2,2H3

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Potential Energy
Epot(MMFF94)=89.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -6.85163  SlogP: 4.83648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294719  Sterimol/B1: 3.05273  Sterimol/B2: 3.48249  Sterimol/B3: 3.62669
  Sterimol/B4: 6.77691  Sterimol/L: 22.2716 
 
 Surface and Volume Properties
  Accessible surface: 648.055  Positive charged surface: 378.888  Negative charged surface: 269.166  Volume: 349.375
  Hydrophobic surface: 443.162  Hydrophilic surface: 204.893
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.