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ASINEX-ZINC04942828

 MMsINC code: MMs00407150
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1cccc1COc1ccc(cc1OC)CNC1CC1
InChI:   InChI=1/C16H19NO2S/c1-18-16-9-12(10-17-13-5-6-13)4-7-15(16)19-11-14-3-2-8-20-14/h2-4,7-9,13,17H,5-6,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.35309  SlogP: 4.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494479  Sterimol/B1: 2.38946  Sterimol/B2: 3.24124  Sterimol/B3: 4.12756
  Sterimol/B4: 7.26554  Sterimol/L: 17.8827 
 
 Surface and Volume Properties
  Accessible surface: 582.956  Positive charged surface: 371.661  Negative charged surface: 211.294  Volume: 289.5
  Hydrophobic surface: 503.141  Hydrophilic surface: 79.815
 
 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


MMs00407151
ASINEX-ZINC04942828