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ENAMINE-ZINC03702896

 MMsINC code: MMs01526416
Type: Ionized
Formula: C15H18NO2S+
SMILES:   s1cccc1C1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C15H17NO2S/c1-17-12-8-10-5-6-16-15(14-4-3-7-19-14)11(10)9-13(12)18-2/h3-4,7-9,15-16H,5-6H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.96019  SlogP: 2.06967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116928  Sterimol/B1: 3.53116  Sterimol/B2: 3.85001  Sterimol/B3: 5.86396
  Sterimol/B4: 6.02971  Sterimol/L: 13.8954 
 
 Surface and Volume Properties
  Accessible surface: 504.644  Positive charged surface: 376.713  Negative charged surface: 127.931  Volume: 270.125
  Hydrophobic surface: 455.226  Hydrophilic surface: 49.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01526415
ENAMINE-ZINC03702896