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ASINEX-ZINC04968445

 MMsINC code: MMs00417417
Type: Neutral
Formula: C18H24N4OS
SMILES:   s1c2c(nc1N1CCN(CC1)CC(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C18H24N4OS/c23-17(19-14-5-1-2-6-14)13-21-9-11-22(12-10-21)18-20-15-7-3-4-8-16(15)24-18/h3-4,7-8,14H,1-2,5-6,9-13H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=129.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -3.77436  SlogP: 2.4771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407825  Sterimol/B1: 2.34848  Sterimol/B2: 3.53512  Sterimol/B3: 3.61413
  Sterimol/B4: 6.11467  Sterimol/L: 20.2553 
 
 Surface and Volume Properties
  Accessible surface: 623.479  Positive charged surface: 443.25  Negative charged surface: 180.229  Volume: 334.875
  Hydrophobic surface: 548.827  Hydrophilic surface: 74.652
 
 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


MMs00417418
ASINEX-ZINC04968445