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ENAMINE-ZINC06651358

 MMsINC code: MMs01692175
Type: Neutral
Formula: C18H17NO2S
SMILES:   S(=O)(=O)(NC(C)c1cc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C18H17NO2S/c1-14(19-22(20,21)18-9-3-2-4-10-18)16-12-11-15-7-5-6-8-17(15)13-16/h2-14,19H,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.405 g/mol  logS: -5.19585  SlogP: 3.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181591  Sterimol/B1: 2.25428  Sterimol/B2: 2.36284  Sterimol/B3: 5.47136
  Sterimol/B4: 8.22768  Sterimol/L: 13.2993 
 
 Surface and Volume Properties
  Accessible surface: 541.368  Positive charged surface: 270.104  Negative charged surface: 260.125  Volume: 295.5
  Hydrophobic surface: 453.097  Hydrophilic surface: 88.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.