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ENAMINE-ZINC03354490

 MMsINC code: MMs01391748
Type: Neutral
Formula: C18H16N6S2
SMILES:   s1cc(nc1Nc1ccccc1C)CSc1nnnn1-c1ccccc1
InChI:   InChI=1/C18H16N6S2/c1-13-7-5-6-10-16(13)20-17-19-14(11-25-17)12-26-18-21-22-23-24(18)15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=111.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.5 g/mol  logS: -5.84945  SlogP: 4.72952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058329  Sterimol/B1: 2.43239  Sterimol/B2: 4.32472  Sterimol/B3: 6.15789
  Sterimol/B4: 6.36204  Sterimol/L: 18.7008 
 
 Surface and Volume Properties
  Accessible surface: 635.552  Positive charged surface: 308.573  Negative charged surface: 292.846  Volume: 343.625
  Hydrophobic surface: 524.908  Hydrophilic surface: 110.644
 
 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.