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PUBCHEM-ZINC03725832

 MMsINC code: MMs03058133
Type: Ionized
Formula: C19H27N2O2S+
SMILES:   s1cc(cc1)C([NH+]1CCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C19H26N2O2S/c1-3-22-17-6-5-15(13-18(17)23-4-2)19(16-7-12-24-14-16)21-10-8-20-9-11-21/h5-7,12-14,19-20H,3-4,8-11H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.503 g/mol  logS: -3.32455  SlogP: 2.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233156  Sterimol/B1: 2.41076  Sterimol/B2: 5.19753  Sterimol/B3: 5.54153
  Sterimol/B4: 7.87508  Sterimol/L: 15.3165 
 
 Surface and Volume Properties
  Accessible surface: 643.414  Positive charged surface: 471.942  Negative charged surface: 171.472  Volume: 352.875
  Hydrophobic surface: 550.433  Hydrophilic surface: 92.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03058132
PUBCHEM-ZINC03725832