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ENAMINE-ZINC06969124

 MMsINC code: MMs01717239
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c(cnc1NC(=O)c1cc(nc2c1cccc2)C)C
InChI:   InChI=1/C15H13N3OS/c1-9-7-12(11-5-3-4-6-13(11)17-9)14(19)18-15-16-8-10(2)20-15/h3-8H,1-2H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=68.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -4.04156  SlogP: 3.56044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00674025  Sterimol/B1: 2.05005  Sterimol/B2: 2.15851  Sterimol/B3: 2.58453
  Sterimol/B4: 8.92857  Sterimol/L: 15.5867 
 
 Surface and Volume Properties
  Accessible surface: 510.4  Positive charged surface: 295.663  Negative charged surface: 209.695  Volume: 261.75
  Hydrophobic surface: 438.726  Hydrophilic surface: 71.674
 
 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.