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ASINEX-ZINC00410368

 MMsINC code: MMs00128385
Type: Neutral
Formula: C16H23N5OS
SMILES:   S(CC(=O)Nc1nc(ccc1)C)c1nnc(n1CCC)C(C)C
InChI:   InChI=1/C16H23N5OS/c1-5-9-21-15(11(2)3)19-20-16(21)23-10-14(22)18-13-8-6-7-12(4)17-13/h6-8,11H,5,9-10H2,1-4H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=40.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.46 g/mol  logS: -3.78828  SlogP: 3.51212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294857  Sterimol/B1: 2.04312  Sterimol/B2: 3.00339  Sterimol/B3: 4.14769
  Sterimol/B4: 8.09022  Sterimol/L: 18.3129 
 
 Surface and Volume Properties
  Accessible surface: 625.59  Positive charged surface: 408.232  Negative charged surface: 217.358  Volume: 327.625
  Hydrophobic surface: 441.77  Hydrophilic surface: 183.82
 
 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.