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ENAMINE-ZINC02641313

 MMsINC code: MMs01269274
Type: Neutral
Formula: C19H24N6S2
SMILES:   s1cc(nc1Nc1ccc(cc1)C)CSc1nnc(n1N)C1CCCCC1
InChI:   InChI=1/C19H24N6S2/c1-13-7-9-15(10-8-13)21-18-22-16(11-26-18)12-27-19-24-23-17(25(19)20)14-5-3-2-4-6-14/h7-11,14H,2-6,12,20H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=73.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.575 g/mol  logS: -6.91233  SlogP: 5.10682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248517  Sterimol/B1: 2.9499  Sterimol/B2: 3.35859  Sterimol/B3: 4.1398
  Sterimol/B4: 4.81691  Sterimol/L: 23.4695 
 
 Surface and Volume Properties
  Accessible surface: 695.96  Positive charged surface: 435.9  Negative charged surface: 260.06  Volume: 374.875
  Hydrophobic surface: 518.885  Hydrophilic surface: 177.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.