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NCID-ZINC05119233

 MMsINC code: MMs02442747
Type: Neutral
Formula: C26H27NO6S
SMILES:   S(C(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(NC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C26H27NO6S/c1-31-21-12-8-19(9-13-21)24(20-10-14-22(32-2)15-11-20)34-17-23(25(28)29)27-26(30)33-16-18-6-4-3-5-7-18/h3-15,23-24H,16-17H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.569 g/mol  logS: -6.23211  SlogP: 5.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633619  Sterimol/B1: 3.80683  Sterimol/B2: 3.83635  Sterimol/B3: 4.64207
  Sterimol/B4: 12.1424  Sterimol/L: 20.4039 
 
 Surface and Volume Properties
  Accessible surface: 824.727  Positive charged surface: 527.297  Negative charged surface: 297.43  Volume: 453.5
  Hydrophobic surface: 646.621  Hydrophilic surface: 178.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02442748
NCID-ZINC05119233