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ENAMINE-ZINC03599269

 MMsINC code: MMs01520796
Type: Neutral
Formula: C18H17N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C18H17N5OS/c1-11-7-8-12(2)14(9-11)19-16(24)10-25-18-22-21-17-20-13-5-3-4-6-15(13)23(17)18/h3-9H,10H2,1-2H3,(H,19,24)(H,20,21)

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Potential Energy
Epot(MMFF94)=115.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -6.53177  SlogP: 3.67194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132011  Sterimol/B1: 2.04491  Sterimol/B2: 2.22004  Sterimol/B3: 3.40069
  Sterimol/B4: 7.96222  Sterimol/L: 18.2664 
 
 Surface and Volume Properties
  Accessible surface: 610.547  Positive charged surface: 347.944  Negative charged surface: 262.603  Volume: 325.625
  Hydrophobic surface: 449.989  Hydrophilic surface: 160.558
 
 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.