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COMGENEX-ZINC04797035

 MMsINC code: MMs01162359
Type: Ionized
Formula: C22H28N3O2S+
SMILES:   s1c2n(CCCc3ccccc3)c(cc2cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C22H27N3O2S/c26-21(23-9-11-24-12-14-27-15-13-24)20-17-19-8-16-28-22(19)25(20)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,16-17H,4,7,9-15H2,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -4.48221  SlogP: 2.24687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630159  Sterimol/B1: 2.34352  Sterimol/B2: 2.39095  Sterimol/B3: 4.64877
  Sterimol/B4: 12.4108  Sterimol/L: 16.2224 
 
 Surface and Volume Properties
  Accessible surface: 704.787  Positive charged surface: 470.304  Negative charged surface: 229.53  Volume: 400
  Hydrophobic surface: 633.571  Hydrophilic surface: 71.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01162358
COMGENEX-ZINC04797035