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ENAMINE-ZINC02617407

 MMsINC code: MMs01253238
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCc3c2cccc3)[nH]n1
InChI:   InChI=1/C16H14N4OS2/c21-14(20-8-7-11-4-1-2-5-12(11)20)10-23-16-17-15(18-19-16)13-6-3-9-22-13/h1-6,9H,7-8,10H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=84.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -5.98904  SlogP: 3.21457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854124  Sterimol/B1: 2.3805  Sterimol/B2: 2.3806  Sterimol/B3: 2.56295
  Sterimol/B4: 8.56659  Sterimol/L: 15.8067 
 
 Surface and Volume Properties
  Accessible surface: 557.01  Positive charged surface: 302.563  Negative charged surface: 254.447  Volume: 303.875
  Hydrophobic surface: 402.977  Hydrophilic surface: 154.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.