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ENAMINE-ZINC02629277

 MMsINC code: MMs01261121
Type: Neutral
Formula: C19H17NO2S
SMILES:   S(CC(=O)C)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1
InChI:   InChI=1/C19H17NO2S/c1-13(21)12-23-19-11-17(14-6-4-3-5-7-14)16-9-8-15(22-2)10-18(16)20-19/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -6.12155  SlogP: 4.5915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.034559  Sterimol/B1: 3.03818  Sterimol/B2: 3.11391  Sterimol/B3: 5.08037
  Sterimol/B4: 8.32624  Sterimol/L: 16.3754 
 
 Surface and Volume Properties
  Accessible surface: 583.753  Positive charged surface: 347.65  Negative charged surface: 227.22  Volume: 312.125
  Hydrophobic surface: 483.538  Hydrophilic surface: 100.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.