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IBS-ZINC02094682

 MMsINC code: MMs01783226
Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)=O)c1c
cc(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-4-8-26(30-37(33,34)23-14-11-19(2)12-15-23)29(32)35-22-13-16-24-20(3)25(28(31)36-27(24)18-22)17-21-9-6-5-7-10-21/h5-7,9-16,18,26,30H,4,8,17H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -8.43696  SlogP: 4.98279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586951  Sterimol/B1: 2.36147  Sterimol/B2: 2.49208  Sterimol/B3: 7.52066
  Sterimol/B4: 8.27923  Sterimol/L: 22.0081 
 
 Surface and Volume Properties
  Accessible surface: 813.028  Positive charged surface: 459.001  Negative charged surface: 354.026  Volume: 485.25
  Hydrophobic surface: 648.278  Hydrophilic surface: 164.75
 
 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.