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IBS-ZINC02095217

 MMsINC code: MMs01783377
Type: Neutral
Formula: C32H26N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc-2c(OC(=O)c3c-2cccc
3)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C32H26N2O6S/c1-19-11-13-22(14-12-19)41(37,38)34-28(17-21-18-33-27-10-6-5-7-23(21)27)32(36)39-29-16-15-25-24-8-3-4-9-26(24)31(35)40-30(25)20(29)2/h3-16,18,28,33-34H,17H2,1-2H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.634 g/mol  logS: -9.4237  SlogP: 5.47951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760942  Sterimol/B1: 2.96114  Sterimol/B2: 4.11592  Sterimol/B3: 6.28969
  Sterimol/B4: 6.48822  Sterimol/L: 21.3262 
 
 Surface and Volume Properties
  Accessible surface: 778.858  Positive charged surface: 423.897  Negative charged surface: 342.315  Volume: 513.5
  Hydrophobic surface: 603.982  Hydrophilic surface: 174.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.