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CHEMBRIDGE-ZINC04077501

MMsINC code: MMs00761329

Type: Neutral
Formula: C18H18NOS+
SMILES:   s1c2c([n+](CC)c1\C=C\c1ccccc1OC)cccc2
InChI:   InChI=1/C18H18NOS/c1-3-19-15-9-5-7-11-17(15)21-18(19)13-12-14-8-4-6-10-16(14)20-2/h4-13H,3H2,1-2H3/q+1/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -4.3963  SlogP: 4.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018645  Sterimol/B1: 2.05309  Sterimol/B2: 2.56971  Sterimol/B3: 3.43782
  Sterimol/B4: 7.76641  Sterimol/L: 15.8842 
 
 Surface and Volume Properties
  Accessible surface: 553.217  Positive charged surface: 337.282  Negative charged surface: 215.935  Volume: 295
  Hydrophobic surface: 508.079  Hydrophilic surface: 45.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.