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ASINEX-ZINC04969434

 MMsINC code: MMs00418468
Type: Neutral
Formula: C13H24N4OS
SMILES:   s1cc(nc1NC(=O)CNCCCN(CC)CC)C
InChI:   InChI=1/C13H24N4OS/c1-4-17(5-2)8-6-7-14-9-12(18)16-13-15-11(3)10-19-13/h10,14H,4-9H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=45.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.428 g/mol  logS: -1.89275  SlogP: 1.71152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256222  Sterimol/B1: 2.12307  Sterimol/B2: 2.45546  Sterimol/B3: 4.32943
  Sterimol/B4: 6.41088  Sterimol/L: 19.0558 
 
 Surface and Volume Properties
  Accessible surface: 588.852  Positive charged surface: 422.965  Negative charged surface: 165.886  Volume: 289.5
  Hydrophobic surface: 451.223  Hydrophilic surface: 137.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00418469
ASINEX-ZINC04969434