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IBS-ZINC02272216

 MMsINC code: MMs01820539
Type: Neutral
Formula: C28H26ClNO6S
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC(=O)CCCCCNS(=O)(=O)c1ccc(cc
1)C
InChI:   InChI=1/C28H26ClNO6S/c1-19-11-13-21(14-12-19)37(33,34)30-15-7-3-6-10-27(31)36-26-18-25-23(16-24(26)29)22(17-28(32)35-25)20-8-4-2-5-9-20/h2,4-5,8-9,11-14,16-18,30H,3,6-7,10,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.036 g/mol  logS: -8.22241  SlogP: 5.26071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378887  Sterimol/B1: 2.48135  Sterimol/B2: 2.7335  Sterimol/B3: 6.26351
  Sterimol/B4: 8.37269  Sterimol/L: 24.4172 
 
 Surface and Volume Properties
  Accessible surface: 868.226  Positive charged surface: 464.066  Negative charged surface: 404.16  Volume: 480
  Hydrophobic surface: 692.674  Hydrophilic surface: 175.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.