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PUBCHEM-ZINC02979472

 MMsINC code: MMs02972507
Type: Neutral
Formula: C26H30N2O4S2
SMILES:   S(=O)(=O)(N(CC(=O)NCCSCc1ccc(cc1)C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C26H30N2O4S2/c1-20-4-8-22(9-5-20)19-33-17-16-27-26(29)18-28(23-10-12-24(32-3)13-11-23)34(30,31)25-14-6-21(2)7-15-25/h4-15H,16-19H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.668 g/mol  logS: -7.05287  SlogP: 4.82334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108225  Sterimol/B1: 3.3076  Sterimol/B2: 5.59873  Sterimol/B3: 7.00479
  Sterimol/B4: 7.77899  Sterimol/L: 21.031 
 
 Surface and Volume Properties
  Accessible surface: 821.437  Positive charged surface: 522.253  Negative charged surface: 299.184  Volume: 474.75
  Hydrophobic surface: 687.396  Hydrophilic surface: 134.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.