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CHEMDIV-ZINC00622057

 MMsINC code: MMs00855702
Type: Neutral
Formula: C26H23NO5S
SMILES:   S(Cc1c2c(oc(-c3ccccc3)c2C(OCC)=O)ccc1O)CC(=O)Nc1ccccc1
InChI:   InChI=1/C26H23NO5S/c1-2-31-26(30)24-23-19(15-33-16-22(29)27-18-11-7-4-8-12-18)20(28)13-14-21(23)32-25(24)17-9-5-3-6-10-17/h3-14,28H,2,15-16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.538 g/mol  logS: -8.53425  SlogP: 6.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696459  Sterimol/B1: 3.52787  Sterimol/B2: 3.80627  Sterimol/B3: 4.54144
  Sterimol/B4: 9.72447  Sterimol/L: 18.8088 
 
 Surface and Volume Properties
  Accessible surface: 715.746  Positive charged surface: 410.989  Negative charged surface: 300.762  Volume: 429.875
  Hydrophobic surface: 565.476  Hydrophilic surface: 150.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.