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IBS-ZINC02095529

 MMsINC code: MMs01783459
Type: Neutral
Formula: C29H29NO7S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1)=O)
c1ccc(cc1)C
InChI:   InChI=1/C29H29NO7S/c1-18(2)15-26(30-38(33,34)23-12-5-19(3)6-13-23)29(32)36-22-11-14-24-25(17-28(31)37-27(24)16-22)20-7-9-21(35-4)10-8-20/h5-14,16-18,26,30H,15H2,1-4H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.617 g/mol  logS: -8.61069  SlogP: 4.47021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469191  Sterimol/B1: 3.14455  Sterimol/B2: 5.72959  Sterimol/B3: 6.29098
  Sterimol/B4: 7.03302  Sterimol/L: 22.5721 
 
 Surface and Volume Properties
  Accessible surface: 832.887  Positive charged surface: 494.017  Negative charged surface: 338.87  Volume: 491.875
  Hydrophobic surface: 634.565  Hydrophilic surface: 198.322
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.