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ENAMINE-ZINC06558923

MMsINC code: MMs01673749

Type: Neutral
Formula: C14H17NOS
SMILES:   s1cccc1CNCCc1ccc(OC)cc1
InChI:   InChI=1/C14H17NOS/c1-16-13-6-4-12(5-7-13)8-9-15-11-14-3-2-10-17-14/h2-7,10,15H,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -2.8118  SlogP: 3.35537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323952  Sterimol/B1: 2.5984  Sterimol/B2: 3.35832  Sterimol/B3: 3.72648
  Sterimol/B4: 4.72928  Sterimol/L: 17.9736 
 
 Surface and Volume Properties
  Accessible surface: 515.848  Positive charged surface: 324.654  Negative charged surface: 191.194  Volume: 251.125
  Hydrophobic surface: 483.719  Hydrophilic surface: 32.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01673750
ENAMINE-ZINC06558923