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COMGENEX-ZINC04571257

 MMsINC code: MMs01147192
Type: Ionized
Formula: C15H24N3O3S+
SMILES:   s1cccc1C(=O)\N=C(/OCC)\NCCC[NH+]1CCOCC1
InChI:   InChI=1/C15H23N3O3S/c1-2-21-15(17-14(19)13-5-3-12-22-13)16-6-4-7-18-8-10-20-11-9-18/h3,5,12H,2,4,6-11H2,1H3,(H,16,17,19)/p+1

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Potential Energy
Epot(MMFF94)=23.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -2.59054  SlogP: 0.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306055  Sterimol/B1: 2.07323  Sterimol/B2: 3.10868  Sterimol/B3: 3.3592
  Sterimol/B4: 9.99371  Sterimol/L: 18.5622 
 
 Surface and Volume Properties
  Accessible surface: 624.766  Positive charged surface: 457.908  Negative charged surface: 166.858  Volume: 318.375
  Hydrophobic surface: 507.332  Hydrophilic surface: 117.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01147191
COMGENEX-ZINC04571257