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PUBCHEM-ZINC06256022

 MMsINC code: MMs03641469
Type: Neutral
Formula: C16H28N4OS
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)N(C)C1CCN(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/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.493 g/mol  logS: -1.954  SlogP: 2.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594543  Sterimol/B1: 2.4806  Sterimol/B2: 3.02377  Sterimol/B3: 4.74113
  Sterimol/B4: 6.95115  Sterimol/L: 17.4575 
 
 Surface and Volume Properties
  Accessible surface: 592.937  Positive charged surface: 444.923  Negative charged surface: 148.013  Volume: 328
  Hydrophobic surface: 473.345  Hydrophilic surface: 119.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03641470
PUBCHEM-ZINC06256022