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ENAMINE-ZINC05798358

 MMsINC code: MMs01640581
Type: Neutral
Formula: C14H16N4OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1nncn1CC=C
InChI:   InChI=1/C14H16N4OS/c1-3-8-18-10-15-17-14(18)20-9-13(19)16-12-6-4-11(2)5-7-12/h3-7,10H,1,8-9H2,2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=57.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.375 g/mol  logS: -4.46711  SlogP: 2.76972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031936  Sterimol/B1: 2.84785  Sterimol/B2: 2.95768  Sterimol/B3: 3.59394
  Sterimol/B4: 5.62346  Sterimol/L: 17.7696 
 
 Surface and Volume Properties
  Accessible surface: 552.983  Positive charged surface: 332.972  Negative charged surface: 220.01  Volume: 277.25
  Hydrophobic surface: 379.365  Hydrophilic surface: 173.618
 
 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.