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CHEMDIV-ZINC07005117

 MMsINC code: MMs01070616
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(=O)(=O)(N1CCC(=CC1)c1ccccc1)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C22H22N2O4S/c1-16-14-21(28-23-16)19-8-9-20(27-2)22(15-19)29(25,26)24-12-10-18(11-13-24)17-6-4-3-5-7-17/h3-10,14-15H,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.01781  SlogP: 4.13662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479961  Sterimol/B1: 2.35064  Sterimol/B2: 3.57335  Sterimol/B3: 4.78147
  Sterimol/B4: 8.27277  Sterimol/L: 20.7517 
 
 Surface and Volume Properties
  Accessible surface: 679.253  Positive charged surface: 407.981  Negative charged surface: 271.273  Volume: 379.5
  Hydrophobic surface: 582.01  Hydrophilic surface: 97.243
 
 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.