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ENAMINE-ZINC03352486

 MMsINC code: MMs01390470
Type: Neutral
Formula: C18H17N5OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C18H17N5OS/c1-11-6-5-7-12(2)16(11)20-15(24)10-25-18-22-21-17-19-13-8-3-4-9-14(13)23(17)18/h3-9H,10H2,1-2H3,(H,19,21)(H,20,24)

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Potential Energy
Epot(MMFF94)=126.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -6.21832  SlogP: 3.67194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426928  Sterimol/B1: 2.24696  Sterimol/B2: 2.83946  Sterimol/B3: 5.16574
  Sterimol/B4: 6.50889  Sterimol/L: 18.2084 
 
 Surface and Volume Properties
  Accessible surface: 593.972  Positive charged surface: 337.835  Negative charged surface: 256.137  Volume: 325
  Hydrophobic surface: 439.066  Hydrophilic surface: 154.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.