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ENAMINE-ZINC03587257

 MMsINC code: MMs01518163
Type: Neutral
Formula: C13H16N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CC2)n1CC
InChI:   InChI=1/C13H16N4OS2/c1-2-17-12(10-4-3-7-19-10)15-16-13(17)20-8-11(18)14-9-5-6-9/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,18)

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Potential Energy
Epot(MMFF94)=44.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.43 g/mol  logS: -4.8609  SlogP: 2.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020738  Sterimol/B1: 2.47867  Sterimol/B2: 2.59366  Sterimol/B3: 3.39757
  Sterimol/B4: 6.94845  Sterimol/L: 18.4853 
 
 Surface and Volume Properties
  Accessible surface: 549.043  Positive charged surface: 320.695  Negative charged surface: 228.348  Volume: 281.875
  Hydrophobic surface: 371.496  Hydrophilic surface: 177.547
 
 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.