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ENAMINE-ZINC03587992

 MMsINC code: MMs01518385
Type: Neutral
Formula: C18H15N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1C)-c1ccncc1
InChI:   InChI=1/C18H15N5OS/c1-23-17(12-6-8-19-9-7-12)21-22-18(23)25-11-16(24)14-10-20-15-5-3-2-4-13(14)15/h2-10,20H,11H2,1H3

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Potential Energy
Epot(MMFF94)=72.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -5.3172  SlogP: 3.6926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00441077  Sterimol/B1: 2.0832  Sterimol/B2: 2.20995  Sterimol/B3: 2.57278
  Sterimol/B4: 6.38863  Sterimol/L: 20.1361 
 
 Surface and Volume Properties
  Accessible surface: 588.527  Positive charged surface: 355.029  Negative charged surface: 228.44  Volume: 318.5
  Hydrophobic surface: 426.933  Hydrophilic surface: 161.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.