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COMGENEX-ZINC04708900

 MMsINC code: MMs01153592
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1CN(CCCC)C(=O)NCC)C(=O)NCCCC
InChI:   InChI=1/C16H28N4O2S/c1-4-7-9-18-15(21)13-12-23-14(19-13)11-20(10-8-5-2)16(22)17-6-3/h12H,4-11H2,1-3H3,(H,17,22)(H,18,21)

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Potential Energy
Epot(MMFF94)=-1.25667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -2.68235  SlogP: 3.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473886  Sterimol/B1: 2.67707  Sterimol/B2: 4.53904  Sterimol/B3: 4.8505
  Sterimol/B4: 7.46322  Sterimol/L: 19.3649 
 
 Surface and Volume Properties
  Accessible surface: 677.419  Positive charged surface: 483.181  Negative charged surface: 194.238  Volume: 344.625
  Hydrophobic surface: 521.065  Hydrophilic surface: 156.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.