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COMGENEX-ZINC04807049

 MMsINC code: MMs01163476
Type: Ionized
Formula: C16H26N3O4S+
SMILES:   s1cccc1C(=O)\N=C(/OCCOC)\NCCC[NH+]1CCOCC1
InChI:   InChI=1/C16H25N3O4S/c1-21-11-12-23-16(18-15(20)14-4-2-13-24-14)17-5-3-6-19-7-9-22-10-8-19/h2,4,13H,3,5-12H2,1H3,(H,17,18,20)/p+1

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Potential Energy
Epot(MMFF94)=35.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.467 g/mol  logS: -2.40597  SlogP: -0.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396812  Sterimol/B1: 2.01004  Sterimol/B2: 2.8695  Sterimol/B3: 4.04992
  Sterimol/B4: 12.0512  Sterimol/L: 18.4453 
 
 Surface and Volume Properties
  Accessible surface: 670.255  Positive charged surface: 518.091  Negative charged surface: 152.164  Volume: 344.625
  Hydrophobic surface: 567.047  Hydrophilic surface: 103.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01163475
COMGENEX-ZINC04807049