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IFLAB-ZINC04162945

 MMsINC code: MMs02023254
Type: Neutral
Formula: C18H16N4O2S
SMILES:   S(CC(=O)Nc1cc(NC(=O)C)ccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C18H16N4O2S/c1-12(23)21-13-5-4-6-14(9-13)22-17(24)10-25-18-15-7-2-3-8-16(15)19-11-20-18/h2-9,11H,10H2,1H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -5.67296  SlogP: 3.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128965  Sterimol/B1: 2.56643  Sterimol/B2: 3.42778  Sterimol/B3: 4.04097
  Sterimol/B4: 5.78296  Sterimol/L: 21.0897 
 
 Surface and Volume Properties
  Accessible surface: 615.035  Positive charged surface: 371.595  Negative charged surface: 237.858  Volume: 324
  Hydrophobic surface: 429.809  Hydrophilic surface: 185.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.