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CHEMBRIDGE-ZINC00708366

 MMsINC code: MMs00641433
Type: Neutral
Formula: C24H24N2O5S
SMILES:   s1c(-c2ccccc2)c(C)c(C(=O)Nc2ccc(OCC)cc2)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C24H24N2O5S/c1-3-31-18-11-9-17(10-12-18)25-23(30)21-15(2)22(16-7-5-4-6-8-16)32-24(21)26-19(27)13-14-20(28)29/h4-12H,3,13-14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -6.21489  SlogP: 5.17782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411016  Sterimol/B1: 2.60839  Sterimol/B2: 4.37635  Sterimol/B3: 4.50264
  Sterimol/B4: 11.6092  Sterimol/L: 20.0064 
 
 Surface and Volume Properties
  Accessible surface: 764.44  Positive charged surface: 455.798  Negative charged surface: 308.641  Volume: 419.375
  Hydrophobic surface: 569.46  Hydrophilic surface: 194.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00641434
CHEMBRIDGE-ZINC00708366