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OTAVA-ZINC00627649

 MMsINC code: MMs02555493
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1c2c(OC(=O)C=C2c2ccccc2)cc(c1)C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H23NO6S/c1-17-8-10-20(11-9-17)34(30,31)27-13-12-24(28)32-22-14-18(2)15-23-26(22)21(16-25(29)33-23)19-6-4-3-5-7-19/h3-11,14-16,27H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.35673  SlogP: 3.74543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102713  Sterimol/B1: 3.86318  Sterimol/B2: 4.01485  Sterimol/B3: 4.6922
  Sterimol/B4: 8.90654  Sterimol/L: 17.7467 
 
 Surface and Volume Properties
  Accessible surface: 720.981  Positive charged surface: 397.131  Negative charged surface: 323.85  Volume: 429.5
  Hydrophobic surface: 557.476  Hydrophilic surface: 163.505
 
 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.