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COMGENEX-ZINC04514139

 MMsINC code: MMs01143989
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)C(C)(C)C)CCC)C(=O)NCCC
InChI:   InChI=1/C16H27N3O2S/c1-6-8-17-14(20)12-11-22-13(18-12)10-19(9-7-2)15(21)16(3,4)5/h11H,6-10H2,1-5H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=91.9986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -2.09615  SlogP: 3.334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688314  Sterimol/B1: 3.44401  Sterimol/B2: 4.09837  Sterimol/B3: 4.17284
  Sterimol/B4: 7.03675  Sterimol/L: 17.0083 
 
 Surface and Volume Properties
  Accessible surface: 605.215  Positive charged surface: 400.926  Negative charged surface: 204.289  Volume: 327.125
  Hydrophobic surface: 441.562  Hydrophilic surface: 163.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.