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ASINEX-ZINC04993774

 MMsINC code: MMs00426253
Type: Neutral
Formula: C18H21N5OS
SMILES:   S(CCNCc1ccc(OCC)cc1)c1nnnn1-c1ccccc1
InChI:   InChI=1/C18H21N5OS/c1-2-24-17-10-8-15(9-11-17)14-19-12-13-25-18-20-21-22-23(18)16-6-4-3-5-7-16/h3-11,19H,2,12-14H2,1H3

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Potential Energy
Epot(MMFF94)=88.7444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.466 g/mol  logS: -4.5889  SlogP: 3.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290938  Sterimol/B1: 2.75953  Sterimol/B2: 4.36847  Sterimol/B3: 4.55693
  Sterimol/B4: 4.91844  Sterimol/L: 22.2099 
 
 Surface and Volume Properties
  Accessible surface: 660.693  Positive charged surface: 385.394  Negative charged surface: 241.29  Volume: 343.5
  Hydrophobic surface: 538.087  Hydrophilic surface: 122.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00426254
ASINEX-ZINC04993774