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ASINEX-ZINC05014618

 MMsINC code: MMs00435774
Type: Neutral
Formula: C17H24N4O2S
SMILES:   s1c2c(nc1N1CC(NC(=O)NCCCOC)CCC1)cccc2
InChI:   InChI=1/C17H24N4O2S/c1-23-11-5-9-18-16(22)19-13-6-4-10-21(12-13)17-20-14-7-2-3-8-15(14)24-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H2,18,19,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=58.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -3.50972  SlogP: 2.6008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244172  Sterimol/B1: 2.97452  Sterimol/B2: 3.00542  Sterimol/B3: 3.94371
  Sterimol/B4: 7.97854  Sterimol/L: 20.7062 
 
 Surface and Volume Properties
  Accessible surface: 645.443  Positive charged surface: 477.376  Negative charged surface: 168.067  Volume: 335.375
  Hydrophobic surface: 537.846  Hydrophilic surface: 107.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.