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ENAMINE-ZINC03488382

 MMsINC code: MMs01469677
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H22N2O5S/c1-21-28(25,26)16-9-4-8-15(12-16)20(24)27-13-19(23)22-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12,18,21H,5,7,11,13H2,1H3,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.44592  SlogP: 2.04077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361167  Sterimol/B1: 2.50733  Sterimol/B2: 3.74234  Sterimol/B3: 4.20074
  Sterimol/B4: 7.14568  Sterimol/L: 19.2341 
 
 Surface and Volume Properties
  Accessible surface: 665.351  Positive charged surface: 414.339  Negative charged surface: 251.012  Volume: 362.875
  Hydrophobic surface: 497.424  Hydrophilic surface: 167.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.