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IFLAB-ZINC04499743

 MMsINC code: MMs02055715
Type: Neutral
Formula: C17H16N4O4S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1OC)C1=NC(=O)N2C(=N1)C=CC=C2
InChI:   InChI=1/C17H16N4O4S/c1-24-11-6-7-12(13(9-11)25-2)18-15(22)10-26-16-19-14-5-3-4-8-21(14)17(23)20-16/h3-9H,10H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=63.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -4.89834  SlogP: 2.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890721  Sterimol/B1: 2.05434  Sterimol/B2: 2.45404  Sterimol/B3: 3.00354
  Sterimol/B4: 8.20986  Sterimol/L: 20.4316 
 
 Surface and Volume Properties
  Accessible surface: 627.464  Positive charged surface: 403.639  Negative charged surface: 223.825  Volume: 326.625
  Hydrophobic surface: 447.901  Hydrophilic surface: 179.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.