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CHEMBLOCK-ZINC04491845

 MMsINC code: MMs00554044
Type: Neutral
Formula: C22H16N2O4S
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1ccc(cc1)
C
InChI:   InChI=1/C22H16N2O4S/c1-13-2-8-16(9-3-13)23-22-24-20(25)19(29-22)12-17-10-11-18(28-17)14-4-6-15(7-5-14)21(26)27/h2-12H,1H3,(H,26,27)(H,23,24,25)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.446 g/mol  logS: -7.59936  SlogP: 4.84482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00952769  Sterimol/B1: 2.45432  Sterimol/B2: 3.41717  Sterimol/B3: 5.26935
  Sterimol/B4: 5.65096  Sterimol/L: 22.0043 
 
 Surface and Volume Properties
  Accessible surface: 661.305  Positive charged surface: 365.494  Negative charged surface: 295.81  Volume: 364.625
  Hydrophobic surface: 463.376  Hydrophilic surface: 197.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00554045
CHEMBLOCK-ZINC04491845