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ENAMINE-ZINC04735829

 MMsINC code: MMs01551357
Type: Neutral
Formula: C20H19NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1C)CCCC3=O)c1ccc(cc1)C
InChI:   InChI=1/C20H19NO4S/c1-12-6-8-14(9-7-12)26(23,24)21-16-11-15-19(10-13(16)2)25-18-5-3-4-17(22)20(15)18/h6-11,21H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -5.85183  SlogP: 4.36941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180279  Sterimol/B1: 2.29594  Sterimol/B2: 2.59854  Sterimol/B3: 6.24754
  Sterimol/B4: 9.19469  Sterimol/L: 14.3511 
 
 Surface and Volume Properties
  Accessible surface: 588.679  Positive charged surface: 338.258  Negative charged surface: 247.4  Volume: 331.875
  Hydrophobic surface: 469.308  Hydrophilic surface: 119.371
 
 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: no related molecules available.