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ASINEX-ZINC02178126

 MMsINC code: MMs00264485
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1cccc1CNCc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C16H19NO2S/c1-3-8-19-15-7-6-13(10-16(15)18-2)11-17-12-14-5-4-9-20-14/h3-7,9-10,17H,1,8,11-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.29694  SlogP: 4.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823886  Sterimol/B1: 2.29048  Sterimol/B2: 3.66372  Sterimol/B3: 4.51718
  Sterimol/B4: 7.63919  Sterimol/L: 17.8319 
 
 Surface and Volume Properties
  Accessible surface: 585.773  Positive charged surface: 368.556  Negative charged surface: 217.217  Volume: 291.125
  Hydrophobic surface: 484.611  Hydrophilic surface: 101.162
 
 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


MMs00264486
ASINEX-ZINC02178126