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ASINEX-ZINC04860794

 MMsINC code: MMs00387493
Type: Neutral
Formula: C18H26N4O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1CC)-c1ccoc1C
InChI:   InChI=1/C18H26N4O2S/c1-4-22-17(14-9-10-24-13(14)3)20-21-18(22)25-11-16(23)19-15-8-6-5-7-12(15)2/h9-10,12,15H,4-8,11H2,1-3H3,(H,19,23)/t12-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=42.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -6.27092  SlogP: 3.91982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441332  Sterimol/B1: 2.01121  Sterimol/B2: 2.56352  Sterimol/B3: 5.59812
  Sterimol/B4: 6.37936  Sterimol/L: 19.8878 
 
 Surface and Volume Properties
  Accessible surface: 644.36  Positive charged surface: 413.941  Negative charged surface: 230.419  Volume: 352.5
  Hydrophobic surface: 492.23  Hydrophilic surface: 152.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.