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PUBCHEM-ZINC05962933

 MMsINC code: MMs03463237
Type: Neutral
Formula: C18H23NO2S
SMILES:   S(OCCNC(C)C)(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO2S/c1-15(2)19-13-14-21-22(20)18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.453 g/mol  logS: -4.06291  SlogP: 3.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105601  Sterimol/B1: 3.47802  Sterimol/B2: 4.00654  Sterimol/B3: 4.36041
  Sterimol/B4: 6.57781  Sterimol/L: 16.5719 
 
 Surface and Volume Properties
  Accessible surface: 574.546  Positive charged surface: 384.613  Negative charged surface: 189.933  Volume: 317.875
  Hydrophobic surface: 491.068  Hydrophilic surface: 83.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03463238
PUBCHEM-ZINC05962933