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ENAMINE-ZINC03346836

 MMsINC code: MMs01386894
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N(Cc2ccccc2)C)n1CC
InChI:   InChI=1/C18H20N4OS2/c1-3-22-17(15-10-7-11-24-15)19-20-18(22)25-13-16(23)21(2)12-14-8-5-4-6-9-14/h4-11H,3,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=61.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -5.97043  SlogP: 4.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487959  Sterimol/B1: 2.42625  Sterimol/B2: 3.72548  Sterimol/B3: 3.93047
  Sterimol/B4: 7.37647  Sterimol/L: 19.0473 
 
 Surface and Volume Properties
  Accessible surface: 629.783  Positive charged surface: 371.71  Negative charged surface: 258.073  Volume: 349.875
  Hydrophobic surface: 512.636  Hydrophilic surface: 117.147
 
 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.