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PUBCHEM-ZINC06256022

 MMsINC code: MMs03641470
Type: Ionized
Formula: C16H29N4OS+
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)N(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C16H28N4OS/c1-11(2)9-13(17)15-18-14(10-22-15)16(21)20(4)12-5-7-19(3)8-6-12/h10-13H,5-9,17H2,1-4H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=39.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.501 g/mol  logS: -1.92961  SlogP: 1.0336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542097  Sterimol/B1: 2.14852  Sterimol/B2: 2.92154  Sterimol/B3: 4.94941
  Sterimol/B4: 6.76548  Sterimol/L: 18.0271 
 
 Surface and Volume Properties
  Accessible surface: 610.278  Positive charged surface: 468.638  Negative charged surface: 141.639  Volume: 336.5
  Hydrophobic surface: 447.257  Hydrophilic surface: 163.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03641469
PUBCHEM-ZINC06256022