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PUBCHEM-ZINC03702914

 MMsINC code: MMs03049704
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1cccc1C1NCCc2c1ccc(OC)c2OCC
InChI:   InChI=1/C16H19NO2S/c1-3-19-16-12-8-9-17-15(14-5-4-10-20-14)11(12)6-7-13(16)18-2/h4-7,10,15,17H,3,8-9H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.31179  SlogP: 3.48597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12299  Sterimol/B1: 3.5018  Sterimol/B2: 4.08672  Sterimol/B3: 4.38938
  Sterimol/B4: 7.03828  Sterimol/L: 14.1737 
 
 Surface and Volume Properties
  Accessible surface: 524.304  Positive charged surface: 362.87  Negative charged surface: 161.434  Volume: 283.375
  Hydrophobic surface: 467.432  Hydrophilic surface: 56.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03049705
PUBCHEM-ZINC03702914