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COMGENEX-ZINC05097239

 MMsINC code: MMs01175012
Type: Neutral
Formula: C19H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CCC)C(=O)NCCC
InChI:   InChI=1/C19H31N3O2S/c1-3-11-20-19(24)16-14-25-17(21-16)13-22(12-4-2)18(23)10-9-15-7-5-6-8-15/h14-15H,3-13H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=35.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.542 g/mol  logS: -4.16667  SlogP: 4.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052105  Sterimol/B1: 3.25988  Sterimol/B2: 3.31376  Sterimol/B3: 3.86952
  Sterimol/B4: 9.55885  Sterimol/L: 16.8883 
 
 Surface and Volume Properties
  Accessible surface: 702.172  Positive charged surface: 500.1  Negative charged surface: 202.072  Volume: 374.375
  Hydrophobic surface: 575.631  Hydrophilic surface: 126.541
 
 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.