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ASINEX-ZINC01355973

 MMsINC code: MMs00244312
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(CC(=O)NC(C)C)c1nnc(n1Cc1ccccc1)-c1occc1
InChI:   InChI=1/C18H20N4O2S/c1-13(2)19-16(23)12-25-18-21-20-17(15-9-6-10-24-15)22(18)11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=53.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -6.34853  SlogP: 3.4695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338328  Sterimol/B1: 3.26595  Sterimol/B2: 3.62941  Sterimol/B3: 4.25914
  Sterimol/B4: 7.29377  Sterimol/L: 18.0572 
 
 Surface and Volume Properties
  Accessible surface: 625.784  Positive charged surface: 367.992  Negative charged surface: 257.792  Volume: 338.375
  Hydrophobic surface: 469.582  Hydrophilic surface: 156.202
 
 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.