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IFLAB-ZINC04139280

 MMsINC code: MMs02021540
Type: Ionized
Formula: C19H25N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C19H24N2O2S/c1-14-5-3-6-16(13-14)19(22)20-15(2)18(17-7-4-12-24-17)21-8-10-23-11-9-21/h3-7,12-13,15,18H,8-11H2,1-2H3,(H,20,22)/p+1/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -4.07169  SlogP: 1.92672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207266  Sterimol/B1: 4.1534  Sterimol/B2: 4.4323  Sterimol/B3: 5.23101
  Sterimol/B4: 6.53106  Sterimol/L: 13.986 
 
 Surface and Volume Properties
  Accessible surface: 593.476  Positive charged surface: 409.503  Negative charged surface: 183.973  Volume: 347.125
  Hydrophobic surface: 537.117  Hydrophilic surface: 56.359
 
 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:


MMs02021539
IFLAB-ZINC04139280