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ENAMINE-ZINC03434259

 MMsINC code: MMs01439538
Type: Neutral
Formula: C20H23NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCc1cc(cc(c1)C)C)=O
InChI:   InChI=1/C20H23NO4S/c1-15-11-16(2)13-17(12-15)14-25-20(22)18-5-7-19(8-6-18)26(23,24)21-9-3-4-10-21/h5-8,11-13H,3-4,9-10,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -4.94829  SlogP: 3.71134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776395  Sterimol/B1: 2.58093  Sterimol/B2: 3.39031  Sterimol/B3: 6.02207
  Sterimol/B4: 6.1486  Sterimol/L: 17.8317 
 
 Surface and Volume Properties
  Accessible surface: 663.216  Positive charged surface: 411.26  Negative charged surface: 251.956  Volume: 353.375
  Hydrophobic surface: 562.277  Hydrophilic surface: 100.939
 
 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.