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PUBCHEM-ZINC03725853

 MMsINC code: MMs03058155
Type: Ionized
Formula: C24H29N2O2S+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1cc(OCC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C24H28N2O2S/c1-2-27-22-17-20(10-11-21(22)28-18-19-7-4-3-5-8-19)24(23-9-6-16-29-23)26-14-12-25-13-15-26/h3-11,16-17,24-25H,2,12-15,18H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -4.91816  SlogP: 3.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175007  Sterimol/B1: 2.37208  Sterimol/B2: 2.65968  Sterimol/B3: 8.26007
  Sterimol/B4: 8.8456  Sterimol/L: 18.5279 
 
 Surface and Volume Properties
  Accessible surface: 728.925  Positive charged surface: 495.786  Negative charged surface: 233.139  Volume: 420.125
  Hydrophobic surface: 657.536  Hydrophilic surface: 71.389
 
 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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Parent related molecule:


MMs03058154
PUBCHEM-ZINC03725853