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IBS-ZINC02094746

 MMsINC code: MMs01783249
Type: Neutral
Formula: C28H29NO7S
SMILES:   S(=O)(=O)(NCCCCCC(Oc1ccc-2c(OC(=O)c3cc(OC)ccc-23)c1C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H29NO7S/c1-18-8-11-21(12-9-18)37(32,33)29-16-6-4-5-7-26(30)35-25-15-14-23-22-13-10-20(34-3)17-24(22)28(31)36-27(23)19(25)2/h8-15,17,29H,4-7,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.606 g/mol  logS: -7.84204  SlogP: 4.95594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301789  Sterimol/B1: 2.32792  Sterimol/B2: 3.27019  Sterimol/B3: 5.37699
  Sterimol/B4: 7.47854  Sterimol/L: 27.578 
 
 Surface and Volume Properties
  Accessible surface: 850.954  Positive charged surface: 521.675  Negative charged surface: 319.671  Volume: 478
  Hydrophobic surface: 677.778  Hydrophilic surface: 173.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.