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ENAMINE-ZINC05443735

 MMsINC code: MMs01613381
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2oc3c(cccc3)c2C)ccc1C
InChI:   InChI=1/C21H22N2O5S/c1-14-7-8-16(13-19(14)29(25,26)23-9-11-27-12-10-23)22-21(24)20-15(2)17-5-3-4-6-18(17)28-20/h3-8,13H,9-12H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=106.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.4791  SlogP: 3.32284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250537  Sterimol/B1: 3.05491  Sterimol/B2: 3.05807  Sterimol/B3: 4.08752
  Sterimol/B4: 7.66344  Sterimol/L: 19.3667 
 
 Surface and Volume Properties
  Accessible surface: 658.163  Positive charged surface: 409.985  Negative charged surface: 241.691  Volume: 370.625
  Hydrophobic surface: 552.873  Hydrophilic surface: 105.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.