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IBS-ZINC05451661

 MMsINC code: MMs01948403
Type: Neutral
Formula: C22H20N2O4S
SMILES:   s1cc(nc1-c1cc(OC)ccc1)CCNC(=O)\C=C\c1cc2OCOc2cc1
InChI:   InChI=1/C22H20N2O4S/c1-26-18-4-2-3-16(12-18)22-24-17(13-29-22)9-10-23-21(25)8-6-15-5-7-19-20(11-15)28-14-27-19/h2-8,11-13H,9-10,14H2,1H3,(H,23,25)/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.57989  SlogP: 3.91947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134421  Sterimol/B1: 2.73468  Sterimol/B2: 2.81574  Sterimol/B3: 3.36557
  Sterimol/B4: 7.34338  Sterimol/L: 24.7706 
 
 Surface and Volume Properties
  Accessible surface: 716.533  Positive charged surface: 445.36  Negative charged surface: 271.173  Volume: 377.25
  Hydrophobic surface: 582.977  Hydrophilic surface: 133.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.