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OTAVA-ZINC01923659

 MMsINC code: MMs02567855
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(NCCC(OC1=C(Oc2c(cc(C)c(c2)C)C1=O)c1ccccc1)=O)c1ccc
cc1
InChI:   InChI=1/C26H23NO6S/c1-17-15-21-22(16-18(17)2)32-25(19-9-5-3-6-10-19)26(24(21)29)33-23(28)13-14-27-34(30,31)20-11-7-4-8-12-20/h3-12,15-16,27H,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.39276  SlogP: 4.15914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0745468  Sterimol/B1: 2.554  Sterimol/B2: 3.22828  Sterimol/B3: 4.80733
  Sterimol/B4: 11.5087  Sterimol/L: 18.3254 
 
 Surface and Volume Properties
  Accessible surface: 769.782  Positive charged surface: 416.936  Negative charged surface: 352.846  Volume: 434.625
  Hydrophobic surface: 629.683  Hydrophilic surface: 140.099
 
 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.