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ASINEX-ZINC04969434

 MMsINC code: MMs00418469
Type: Ionized
Formula: C13H25N4OS+
SMILES:   s1cc(nc1NC(=O)CNCCC[NH+](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)/p+1

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Potential Energy
Epot(MMFF94)=23.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.436 g/mol  logS: -1.86836  SlogP: 0.29442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417778  Sterimol/B1: 2.1629  Sterimol/B2: 2.5015  Sterimol/B3: 4.93881
  Sterimol/B4: 6.73559  Sterimol/L: 18.7652 
 
 Surface and Volume Properties
  Accessible surface: 593.062  Positive charged surface: 424.111  Negative charged surface: 168.95  Volume: 297
  Hydrophobic surface: 440.726  Hydrophilic surface: 152.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00418468
ASINEX-ZINC04969434