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ASINEX-ZINC00904497

 MMsINC code: MMs00214160
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nnc(n1C)Cc1ccccc1
InChI:   InChI=1/C18H24N4OS/c1-14-8-10-22(11-9-14)17(23)13-24-18-20-19-16(21(18)2)12-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=54.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.47123  SlogP: 3.11567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513248  Sterimol/B1: 3.14487  Sterimol/B2: 3.58141  Sterimol/B3: 4.81062
  Sterimol/B4: 5.43551  Sterimol/L: 18.9839 
 
 Surface and Volume Properties
  Accessible surface: 622.471  Positive charged surface: 422.525  Negative charged surface: 199.946  Volume: 341
  Hydrophobic surface: 497.213  Hydrophilic surface: 125.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.