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IFLAB-ZINC05299487

 MMsINC code: MMs02089855
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c2ncnc(NC(=O)c3cc(ccc3C)C)c2cc1
InChI:   InChI=1/C15H13N3OS/c1-9-3-4-10(2)12(7-9)14(19)18-13-11-5-6-20-15(11)17-8-16-13/h3-8H,1-2H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=69.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -5.78176  SlogP: 3.56044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00970374  Sterimol/B1: 2.07838  Sterimol/B2: 2.29988  Sterimol/B3: 2.49952
  Sterimol/B4: 7.68171  Sterimol/L: 14.5806 
 
 Surface and Volume Properties
  Accessible surface: 503.642  Positive charged surface: 276.634  Negative charged surface: 221.748  Volume: 261.25
  Hydrophobic surface: 403.304  Hydrophilic surface: 100.338
 
 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.