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PUBCHEM-ZINC03134213

 MMsINC code: MMs02999550
Type: Neutral
Formula: C26H17ClF3NO6S
SMILES:   Clc1cc(cnc1Oc1cc(S(=O)(=O)c2ccccc2)c(OC(=O)c2ccc(OC)cc2)cc1)
C(F)(F)F
InChI:   InChI=1/C26H17ClF3NO6S/c1-35-18-9-7-16(8-10-18)25(32)37-22-12-11-19(14-23(22)38(33,34)20-5-3-2-4-6-20)36-24-21(27)13-17(15-31-24)26(28,29)30/h2-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.936 g/mol  logS: -8.14054  SlogP: 6.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871055  Sterimol/B1: 2.92588  Sterimol/B2: 4.87262  Sterimol/B3: 6.58495
  Sterimol/B4: 7.03978  Sterimol/L: 21.0332 
 
 Surface and Volume Properties
  Accessible surface: 785.722  Positive charged surface: 360.257  Negative charged surface: 425.464  Volume: 454.75
  Hydrophobic surface: 596.501  Hydrophilic surface: 189.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.