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IBS-ZINC02093957

 MMsINC code: MMs01783005
Type: Neutral
Formula: C29H29NO7S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1ccc2c(OC(=O)C=C2c2ccc(OC)cc2)c1C)=O)c1
ccc(cc1)C
InChI:   InChI=1/C29H29NO7S/c1-5-6-25(30-38(33,34)22-13-7-18(2)8-14-22)29(32)36-26-16-15-23-24(17-27(31)37-28(23)19(26)3)20-9-11-21(35-4)12-10-20/h7-17,25,30H,5-6H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.617 g/mol  logS: -8.25594  SlogP: 4.53263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832636  Sterimol/B1: 2.26921  Sterimol/B2: 4.23122  Sterimol/B3: 5.66338
  Sterimol/B4: 10.8221  Sterimol/L: 19.5784 
 
 Surface and Volume Properties
  Accessible surface: 820.719  Positive charged surface: 499.456  Negative charged surface: 321.263  Volume: 494.75
  Hydrophobic surface: 640.371  Hydrophilic surface: 180.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.