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IBS-ZINC02092242

 MMsINC code: MMs01782568
Type: Neutral
Formula: C29H29NO7S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1)=O)c1
ccc(cc1)C
InChI:   InChI=1/C29H29NO7S/c1-4-5-6-26(30-38(33,34)23-14-7-19(2)8-15-23)29(32)36-22-13-16-24-25(18-28(31)37-27(24)17-22)20-9-11-21(35-3)12-10-20/h7-18,26,30H,4-6H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.617 g/mol  logS: -8.61069  SlogP: 4.61431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563758  Sterimol/B1: 2.65237  Sterimol/B2: 5.13785  Sterimol/B3: 5.67297
  Sterimol/B4: 9.99639  Sterimol/L: 20.783 
 
 Surface and Volume Properties
  Accessible surface: 843.603  Positive charged surface: 514.627  Negative charged surface: 328.975  Volume: 492.5
  Hydrophobic surface: 655.02  Hydrophilic surface: 188.583
 
 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.