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NCID-ZINC01558197

 MMsINC code: MMs02221237
Type: Neutral
Formula: C26H30O3S
SMILES:   S(CCCC)c1cc(Cc2cc(ccc2O)C)c(O)c(c1)Cc1cc(ccc1O)C
InChI:   InChI=1/C26H30O3S/c1-4-5-10-30-23-15-21(13-19-11-17(2)6-8-24(19)27)26(29)22(16-23)14-20-12-18(3)7-9-25(20)28/h6-9,11-12,15-16,27-29H,4-5,10,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.589 g/mol  logS: -6.91833  SlogP: 6.49398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897465  Sterimol/B1: 3.69709  Sterimol/B2: 3.78791  Sterimol/B3: 4.5786
  Sterimol/B4: 11.2721  Sterimol/L: 18.1714 
 
 Surface and Volume Properties
  Accessible surface: 738.793  Positive charged surface: 491.514  Negative charged surface: 247.279  Volume: 428.375
  Hydrophobic surface: 605.844  Hydrophilic surface: 132.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.