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PUBCHEM-ZINC02875889

 MMsINC code: MMs02950470
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C25H26N2O6S/c1-18-9-10-20(25(29)32-2)15-23(18)26-24(28)16-27(34(3,30)31)21-11-13-22(14-12-21)33-17-19-7-5-4-6-8-19/h4-15H,16-17H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -5.65535  SlogP: 4.03172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155474  Sterimol/B1: 2.4187  Sterimol/B2: 4.5338  Sterimol/B3: 7.83625
  Sterimol/B4: 9.3675  Sterimol/L: 19.4974 
 
 Surface and Volume Properties
  Accessible surface: 786.716  Positive charged surface: 464.4  Negative charged surface: 322.316  Volume: 442.125
  Hydrophobic surface: 650.573  Hydrophilic surface: 136.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.