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COMGENEX-ZINC04928958

 MMsINC code: MMs01170700
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC(C)C)CCC)C(=O)NCCC
InChI:   InChI=1/C16H27N3O2S/c1-5-7-17-16(21)13-11-22-14(18-13)10-19(8-6-2)15(20)9-12(3)4/h11-12H,5-10H2,1-4H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=31.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -2.72305  SlogP: 3.334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583646  Sterimol/B1: 3.28374  Sterimol/B2: 3.7657  Sterimol/B3: 5.25253
  Sterimol/B4: 7.05001  Sterimol/L: 17.0552 
 
 Surface and Volume Properties
  Accessible surface: 625.442  Positive charged surface: 425.835  Negative charged surface: 199.608  Volume: 332.125
  Hydrophobic surface: 468.78  Hydrophilic surface: 156.662
 
 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.