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ASINEX-ZINC01344153

 MMsINC code: MMs00241132
Type: Neutral
Formula: C18H23N5OS
SMILES:   S(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1nc(C)c(nn1)C
InChI:   InChI=1/C18H23N5OS/c1-13-14(2)21-22-18(19-13)25-12-17(24)20-15-6-8-16(9-7-15)23-10-4-3-5-11-23/h6-9H,3-5,10-12H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=134.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.482 g/mol  logS: -4.73591  SlogP: 3.20954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155715  Sterimol/B1: 2.12005  Sterimol/B2: 2.66442  Sterimol/B3: 3.86213
  Sterimol/B4: 5.57253  Sterimol/L: 21.7142 
 
 Surface and Volume Properties
  Accessible surface: 641.485  Positive charged surface: 421.714  Negative charged surface: 219.771  Volume: 342.375
  Hydrophobic surface: 497.38  Hydrophilic surface: 144.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.