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ENAMINE-ZINC04516593

 MMsINC code: MMs01545313
Type: Neutral
Formula: C19H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N(Cc2ccccc2C)C)n1CC
InChI:   InChI=1/C19H22N4OS2/c1-4-23-18(16-10-7-11-25-16)20-21-19(23)26-13-17(24)22(3)12-15-9-6-5-8-14(15)2/h5-11H,4,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.544 g/mol  logS: -6.44435  SlogP: 4.61842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588418  Sterimol/B1: 2.42079  Sterimol/B2: 3.45391  Sterimol/B3: 4.92852
  Sterimol/B4: 7.41447  Sterimol/L: 20.094 
 
 Surface and Volume Properties
  Accessible surface: 653.955  Positive charged surface: 382.768  Negative charged surface: 271.187  Volume: 366.875
  Hydrophobic surface: 537.34  Hydrophilic surface: 116.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.