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ASINEX-ZINC01361162

 MMsINC code: MMs00246399
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CC(=O)NC(C)(C)C)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C20H24N4O2S/c1-14-16(10-11-26-14)18-22-23-19(27-13-17(25)21-20(2,3)4)24(18)12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=75.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -7.02033  SlogP: 4.16802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774285  Sterimol/B1: 2.01873  Sterimol/B2: 2.16677  Sterimol/B3: 6.14483
  Sterimol/B4: 8.48632  Sterimol/L: 17.9656 
 
 Surface and Volume Properties
  Accessible surface: 664.215  Positive charged surface: 389.125  Negative charged surface: 275.09  Volume: 374.5
  Hydrophobic surface: 506.083  Hydrophilic surface: 158.132
 
 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.