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ASINEX-ZINC00652670

 MMsINC code: MMs00145845
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N(Cc1ccccc1)C)c1cc(OC)ccc1OC)c1ccccc1
InChI:   InChI=1/C24H26N2O5S/c1-25(17-19-10-6-4-7-11-19)24(27)18-26(32(28,29)21-12-8-5-9-13-21)22-16-20(30-2)14-15-23(22)31-3/h4-16H,17-18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -5.05754  SlogP: 3.8241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374097  Sterimol/B1: 2.15621  Sterimol/B2: 5.7428  Sterimol/B3: 7.236
  Sterimol/B4: 7.42967  Sterimol/L: 14.0739 
 
 Surface and Volume Properties
  Accessible surface: 667.674  Positive charged surface: 442.867  Negative charged surface: 224.808  Volume: 425
  Hydrophobic surface: 590.693  Hydrophilic surface: 76.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.