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COMGENEX-ZINC04156910

 MMsINC code: MMs01129625
Type: Tautomer
Formula: C18H24N2O3S
SMILES:   S(CCCC(OCC)=O)c1ncc(n1CCc1ccccc1)CO
InChI:   InChI=1/C18H24N2O3S/c1-2-23-17(22)9-6-12-24-18-19-13-16(14-21)20(18)11-10-15-7-4-3-5-8-15/h3-5,7-8,13,21H,2,6,9-12,14H2,1H3

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Potential Energy
Epot(MMFF94)=32.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -4.07863  SlogP: 3.58627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0149527  Sterimol/B1: 2.59769  Sterimol/B2: 2.90495  Sterimol/B3: 5.79655
  Sterimol/B4: 6.98778  Sterimol/L: 20.3205 
 
 Surface and Volume Properties
  Accessible surface: 655.322  Positive charged surface: 455.223  Negative charged surface: 200.099  Volume: 343.25
  Hydrophobic surface: 496.206  Hydrophilic surface: 159.116
 
 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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Parent related molecule:


MMs01129624
COMGENEX-ZINC04156910