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ENAMINE-ZINC04507817

 MMsINC code: MMs01544263
Type: Neutral
Formula: C17H16N4O2S
SMILES:   s1cc(nc1Nc1ccc(cc1)C)COC(=O)c1ncc(nc1)C
InChI:   InChI=1/C17H16N4O2S/c1-11-3-5-13(6-4-11)20-17-21-14(10-24-17)9-23-16(22)15-8-18-12(2)7-19-15/h3-8,10H,9H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=108.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -3.20307  SlogP: 3.91694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108747  Sterimol/B1: 2.50798  Sterimol/B2: 2.75004  Sterimol/B3: 2.80825
  Sterimol/B4: 6.37819  Sterimol/L: 20.4842 
 
 Surface and Volume Properties
  Accessible surface: 616.121  Positive charged surface: 394.16  Negative charged surface: 221.961  Volume: 313.375
  Hydrophobic surface: 493.215  Hydrophilic surface: 122.906
 
 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.