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ASINEX-ZINC04860792

 MMsINC code: MMs00387491
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+/m0/s1

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Potential Energy
Epot(MMFF94)=45.4363 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: 0.0688103  Sterimol/B1: 2.44137  Sterimol/B2: 2.5803  Sterimol/B3: 6.00485
  Sterimol/B4: 6.92901  Sterimol/L: 18.6119 
 
 Surface and Volume Properties
  Accessible surface: 640.713  Positive charged surface: 405.612  Negative charged surface: 235.1  Volume: 353.25
  Hydrophobic surface: 496.099  Hydrophilic surface: 144.614
 
 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.