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ENAMINE-ZINC03236169

 MMsINC code: MMs01322021
Type: Neutral
Formula: C19H16N4OS
SMILES:   s1c2c(nc1NC(=O)c1ccc(-n3nc(cc3C)C)cc1)cccc2
InChI:   InChI=1/C19H16N4OS/c1-12-11-13(2)23(22-12)15-9-7-14(8-10-15)18(24)21-19-20-16-5-3-4-6-17(16)25-19/h3-11H,1-2H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=88.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -5.42241  SlogP: 4.35114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132825  Sterimol/B1: 2.12365  Sterimol/B2: 2.33761  Sterimol/B3: 3.71027
  Sterimol/B4: 6.38203  Sterimol/L: 20.4997 
 
 Surface and Volume Properties
  Accessible surface: 602.619  Positive charged surface: 326.97  Negative charged surface: 275.649  Volume: 324.5
  Hydrophobic surface: 508.125  Hydrophilic surface: 94.494
 
 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.