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IBS-ZINC02095568

 MMsINC code: MMs01783465
Type: Neutral
Formula: C29H27NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C3=C(CCCC3)c2cc1)=O)c1c
cc(cc1)C
InChI:   InChI=1/C29H27NO6S/c1-19-11-14-22(15-12-19)37(33,34)30-26(17-20-7-3-2-4-8-20)29(32)35-21-13-16-24-23-9-5-6-10-25(23)28(31)36-27(24)18-21/h2-4,7-8,11-16,18,26,30H,5-6,9-10,17H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.602 g/mol  logS: -8.32852  SlogP: 4.73679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537083  Sterimol/B1: 2.13164  Sterimol/B2: 3.27953  Sterimol/B3: 5.69814
  Sterimol/B4: 10.8766  Sterimol/L: 19.8733 
 
 Surface and Volume Properties
  Accessible surface: 787.874  Positive charged surface: 463.207  Negative charged surface: 324.667  Volume: 472.625
  Hydrophobic surface: 655.07  Hydrophilic surface: 132.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.