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PUBCHEM-ZINC00665014

 MMsINC code: MMs02723187
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C25H28N2O5S/c1-19(21-6-4-3-5-7-21)27-33(29,30)24-14-12-23(13-15-24)32-18-25(28)26-17-16-20-8-10-22(31-2)11-9-20/h3-15,19,27H,16-18H2,1-2H3,(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.42067  SlogP: 3.56787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350141  Sterimol/B1: 2.28737  Sterimol/B2: 4.71493  Sterimol/B3: 6.57553
  Sterimol/B4: 6.6519  Sterimol/L: 23.3767 
 
 Surface and Volume Properties
  Accessible surface: 799.02  Positive charged surface: 489.711  Negative charged surface: 309.309  Volume: 443.375
  Hydrophobic surface: 640.744  Hydrophilic surface: 158.276
 
 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.