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IFLAB-ZINC05299424

 MMsINC code: MMs02089792
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c2ncnc(NC(=O)c3cc(C)c(cc3)C)c2cc1
InChI:   InChI=1/C15H13N3OS/c1-9-3-4-11(7-10(9)2)14(19)18-13-12-5-6-20-15(12)17-8-16-13/h3-8H,1-2H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=66.4741 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: 0.00642941  Sterimol/B1: 2.18972  Sterimol/B2: 2.51206  Sterimol/B3: 3.30715
  Sterimol/B4: 6.38968  Sterimol/L: 15.6552 
 
 Surface and Volume Properties
  Accessible surface: 504.043  Positive charged surface: 266.847  Negative charged surface: 231.908  Volume: 263.25
  Hydrophobic surface: 393.936  Hydrophilic surface: 110.107
 
 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.