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IFLAB-ZINC04139297

 MMsINC code: MMs02021560
Type: Ionized
Formula: C20H27N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C20H26N2O2S/c1-14-6-7-17(13-15(14)2)20(23)21-16(3)19(18-5-4-12-25-18)22-8-10-24-11-9-22/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,21,23)/p+1/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.514 g/mol  logS: -4.54561  SlogP: 2.23514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954525  Sterimol/B1: 3.83356  Sterimol/B2: 4.89007  Sterimol/B3: 5.20289
  Sterimol/B4: 5.95104  Sterimol/L: 16.3367 
 
 Surface and Volume Properties
  Accessible surface: 618.624  Positive charged surface: 409.187  Negative charged surface: 209.437  Volume: 363.125
  Hydrophobic surface: 546.491  Hydrophilic surface: 72.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02021559
IFLAB-ZINC04139297