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PHARMEK-ZINC04310753

 MMsINC code: MMs02624290
Type: Neutral
Formula: C16H14N4O2S
SMILES:   Sc1[nH]c(nn1)/C(/NC(=O)c1ccc(cc1)C)=C/c1occc1
InChI:   InChI=1/C16H14N4O2S/c1-10-4-6-11(7-5-10)15(21)17-13(9-12-3-2-8-22-12)14-18-16(23)20-19-14/h2-9H,1H3,(H,17,21)(H2,18,19,20,23)/b13-9+

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Potential Energy
Epot(MMFF94)=83.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -5.91371  SlogP: 2.92292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170383  Sterimol/B1: 2.87013  Sterimol/B2: 3.33647  Sterimol/B3: 4.61238
  Sterimol/B4: 6.87816  Sterimol/L: 16.7798 
 
 Surface and Volume Properties
  Accessible surface: 569.919  Positive charged surface: 279.558  Negative charged surface: 290.362  Volume: 294.875
  Hydrophobic surface: 417.36  Hydrophilic surface: 152.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.