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COMGENEX-ZINC04586019

 MMsINC code: MMs01149029
Type: Ionized
Formula: C11H19N2O3S+
SMILES:   s1cc(nc1C[NH2+]CCCOC)C(OCC)=O
InChI:   InChI=1/C11H18N2O3S/c1-3-16-11(14)9-8-17-10(13-9)7-12-5-4-6-15-2/h8,12H,3-7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=22.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -1.00871  SlogP: 0.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321389  Sterimol/B1: 2.48169  Sterimol/B2: 2.84833  Sterimol/B3: 2.86526
  Sterimol/B4: 9.3694  Sterimol/L: 14.9201 
 
 Surface and Volume Properties
  Accessible surface: 542.222  Positive charged surface: 405.948  Negative charged surface: 136.274  Volume: 249.625
  Hydrophobic surface: 436.135  Hydrophilic surface: 106.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01149028
COMGENEX-ZINC04586019