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PUBCHEM-ZINC04309113

 MMsINC code: MMs03113057
Type: Neutral
Formula: C19H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N(Cc2ccc(cc2)C)C)n1CC
InChI:   InChI=1/C19H22N4OS2/c1-4-23-18(16-6-5-11-25-16)20-21-19(23)26-13-17(24)22(3)12-15-9-7-14(2)8-10-15/h5-11H,4,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=64.0826 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: 0.0581233  Sterimol/B1: 2.31027  Sterimol/B2: 3.32252  Sterimol/B3: 4.79417
  Sterimol/B4: 7.79235  Sterimol/L: 20.1073 
 
 Surface and Volume Properties
  Accessible surface: 662.996  Positive charged surface: 397.426  Negative charged surface: 265.57  Volume: 368.625
  Hydrophobic surface: 544.858  Hydrophilic surface: 118.138
 
 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.