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IBS-ZINC02092237

MMsINC code: MMs01782565

Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C=C(c2cc1)CCCC)=O)c1ccc
(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-3-4-10-22-18-28(31)36-27-19-23(13-16-25(22)27)35-29(32)26(17-21-8-6-5-7-9-21)30-37(33,34)24-14-11-20(2)12-15-24/h5-9,11-16,18-19,26,30H,3-4,10,17H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -8.92883  SlogP: 4.98279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587116  Sterimol/B1: 2.6038  Sterimol/B2: 3.46766  Sterimol/B3: 6.50999
  Sterimol/B4: 8.8892  Sterimol/L: 20.6406 
 
 Surface and Volume Properties
  Accessible surface: 797.397  Positive charged surface: 466.258  Negative charged surface: 331.139  Volume: 485.5
  Hydrophobic surface: 612.284  Hydrophilic surface: 185.113
 
 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.