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CHEMDIV-ZINC02922829

 MMsINC code: MMs00891640
Type: Neutral
Formula: C22H20N4O5S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C(=O)NCc1occc1
InChI:   InChI=1/C22H20N4O5S/c1-13-18-21(32-19(13)20(28)23-10-14-6-5-9-31-14)24-12-26(22(18)29)11-17(27)25-15-7-3-4-8-16(15)30-2/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H,25,27)

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Potential Energy
Epot(MMFF94)=89.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.491 g/mol  logS: -5.97255  SlogP: 3.60882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488877  Sterimol/B1: 1.969  Sterimol/B2: 3.86791  Sterimol/B3: 5.60016
  Sterimol/B4: 6.63205  Sterimol/L: 22.745 
 
 Surface and Volume Properties
  Accessible surface: 734.317  Positive charged surface: 438.54  Negative charged surface: 295.777  Volume: 402.625
  Hydrophobic surface: 572.22  Hydrophilic surface: 162.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.