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ASINEX-ZINC00779506

 MMsINC code: MMs00159352
Type: Neutral
Formula: C20H25N5O2S
SMILES:   s1c2c(ncnc2NCCN2CCOCC2)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C20H25N5O2S/c1-20(2)10-15-13(11-27-20)9-14-16-17(28-19(14)24-15)18(23-12-22-16)21-3-4-25-5-7-26-8-6-25/h9,12H,3-8,10-11H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=98.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -4.51451  SlogP: 3.10127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219652  Sterimol/B1: 2.38082  Sterimol/B2: 2.64408  Sterimol/B3: 3.81744
  Sterimol/B4: 6.93818  Sterimol/L: 21.3766 
 
 Surface and Volume Properties
  Accessible surface: 665.994  Positive charged surface: 508.147  Negative charged surface: 152.439  Volume: 372.5
  Hydrophobic surface: 490.712  Hydrophilic surface: 175.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00159353
ASINEX-ZINC00779506