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ENAMINE-ZINC02661890

 MMsINC code: MMs01282741
Type: Neutral
Formula: C18H16N6S2
SMILES:   s1cc(nc1Nc1ccc(cc1)C)CSc1nnnn1-c1ccccc1
InChI:   InChI=1/C18H16N6S2/c1-13-7-9-14(10-8-13)19-17-20-15(11-25-17)12-26-18-21-22-23-24(18)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=105.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.5 g/mol  logS: -6.1629  SlogP: 4.72952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374204  Sterimol/B1: 3.58203  Sterimol/B2: 4.1095  Sterimol/B3: 4.21022
  Sterimol/B4: 6.47468  Sterimol/L: 19.6411 
 
 Surface and Volume Properties
  Accessible surface: 644.035  Positive charged surface: 314.733  Negative charged surface: 295.854  Volume: 344
  Hydrophobic surface: 525.8  Hydrophilic surface: 118.235
 
 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.