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PUBCHEM-ZINC03077008

 MMsINC code: MMs02990410
Type: Neutral
Formula: C26H25NO5S2
SMILES:   S(=O)(=O)(c1cc(NS(=O)(=O)c2c(cc(cc2C)C)C)c2c(cccc2)c1O)c1ccc
(cc1)C
InChI:   InChI=1/C26H25NO5S2/c1-16-9-11-20(12-10-16)33(29,30)24-15-23(21-7-5-6-8-22(21)25(24)28)27-34(31,32)26-18(3)13-17(2)14-19(26)4/h5-15,27-28H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.62 g/mol  logS: -7.79598  SlogP: 5.41268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148969  Sterimol/B1: 4.8207  Sterimol/B2: 4.98666  Sterimol/B3: 5.3146
  Sterimol/B4: 7.11877  Sterimol/L: 18.0161 
 
 Surface and Volume Properties
  Accessible surface: 705.127  Positive charged surface: 365.845  Negative charged surface: 330.436  Volume: 440.875
  Hydrophobic surface: 581.528  Hydrophilic surface: 123.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.