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ASINEX-ZINC00904491

 MMsINC code: MMs00214155
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1nnc(n1C)Cc1ccccc1
InChI:   InChI=1/C18H24N4OS/c1-14-7-6-10-22(12-14)17(23)13-24-18-20-19-16(21(18)2)11-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.15778  SlogP: 3.11567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591833  Sterimol/B1: 2.96786  Sterimol/B2: 4.68466  Sterimol/B3: 5.14002
  Sterimol/B4: 5.17051  Sterimol/L: 18.1086 
 
 Surface and Volume Properties
  Accessible surface: 630.149  Positive charged surface: 425.15  Negative charged surface: 204.998  Volume: 341.625
  Hydrophobic surface: 503.819  Hydrophilic surface: 126.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.