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PUBCHEM-ZINC02812995

 MMsINC code: MMs02931750
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(OCC)=O)C)c1ccc(Oc2ccccc2)cc1
)C
InChI:   InChI=1/C25H26N2O6S/c1-4-32-25(29)19-10-12-20(13-11-19)26-24(28)18(2)27(34(3,30)31)21-14-16-23(17-15-21)33-22-8-6-5-7-9-22/h5-18H,4H2,1-3H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.11373  SlogP: 4.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101993  Sterimol/B1: 3.93046  Sterimol/B2: 5.65663  Sterimol/B3: 5.97411
  Sterimol/B4: 8.64279  Sterimol/L: 19.2034 
 
 Surface and Volume Properties
  Accessible surface: 778.362  Positive charged surface: 446.692  Negative charged surface: 331.67  Volume: 443.25
  Hydrophobic surface: 616.303  Hydrophilic surface: 162.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.