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COMGENEX-ZINC05073839

 MMsINC code: MMs01172859
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCCCCC)CCC(C)C)C
InChI:   InChI=1/C18H31N3O2S/c1-5-6-7-8-9-17(23)21(11-10-14(2)3)12-16(22)20-18-19-15(4)13-24-18/h13-14H,5-12H2,1-4H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=45.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.26774  SlogP: 4.23512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516189  Sterimol/B1: 2.43755  Sterimol/B2: 3.54736  Sterimol/B3: 3.9384
  Sterimol/B4: 10.8445  Sterimol/L: 19.8564 
 
 Surface and Volume Properties
  Accessible surface: 694.695  Positive charged surface: 485.831  Negative charged surface: 208.864  Volume: 365.25
  Hydrophobic surface: 535.834  Hydrophilic surface: 158.861
 
 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.