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PUBCHEM-ZINC01131685

 MMsINC code: MMs02776344
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)Nc2ccc(cc2)C(OCC)=O)cc1
InChI:   InChI=1/C25H26N2O6S/c1-3-32-25(29)20-9-11-21(12-10-20)26-24(28)17-33-22-13-15-23(16-14-22)34(30,31)27-18(2)19-7-5-4-6-8-19/h4-16,18,27H,3,17H2,1-2H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.07372  SlogP: 4.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020826  Sterimol/B1: 3.0407  Sterimol/B2: 3.29949  Sterimol/B3: 4.43348
  Sterimol/B4: 7.35203  Sterimol/L: 26.3301 
 
 Surface and Volume Properties
  Accessible surface: 817.491  Positive charged surface: 464.441  Negative charged surface: 353.05  Volume: 443.625
  Hydrophobic surface: 610.508  Hydrophilic surface: 206.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.