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PUBCHEM-ZINC03077944

 MMsINC code: MMs02990553
Type: Neutral
Formula: C25H23NO5S2
SMILES:   S(=O)(=O)(c1cc(NS(=O)(=O)c2c(cc(cc2C)C)C)c2c(cccc2)c1O)c1ccc
cc1
InChI:   InChI=1/C25H23NO5S2/c1-16-13-17(2)25(18(3)14-16)33(30,31)26-22-15-23(24(27)21-12-8-7-11-20(21)22)32(28,29)19-9-5-4-6-10-19/h4-15,26-27H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.593 g/mol  logS: -7.32206  SlogP: 5.10426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176733  Sterimol/B1: 2.26905  Sterimol/B2: 3.60089  Sterimol/B3: 7.75409
  Sterimol/B4: 8.08649  Sterimol/L: 17.3896 
 
 Surface and Volume Properties
  Accessible surface: 678.861  Positive charged surface: 343.791  Negative charged surface: 326.171  Volume: 421.875
  Hydrophobic surface: 556.49  Hydrophilic surface: 122.371
 
 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.