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ASINEX-ZINC05001713

 MMsINC code: MMs00430997
Type: Neutral
Formula: C19H20N4OS
SMILES:   S(C)c1nnc(n1C)CNC(=O)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H20N4OS/c1-23-17(21-22-19(23)25-2)13-20-18(24)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=68.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -5.73423  SlogP: 3.68847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231163  Sterimol/B1: 1.969  Sterimol/B2: 2.95802  Sterimol/B3: 3.83737
  Sterimol/B4: 5.95935  Sterimol/L: 22.3869 
 
 Surface and Volume Properties
  Accessible surface: 644.667  Positive charged surface: 371.207  Negative charged surface: 262.016  Volume: 340.125
  Hydrophobic surface: 513.23  Hydrophilic surface: 131.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.