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PUBCHEM-ZINC04113998

 MMsINC code: MMs03092219
Type: Neutral
Formula: C25H26O3S
SMILES:   S(Cc1ccccc1)C(C(CC(OC)=O)c1ccccc1)C(O)c1ccccc1
InChI:   InChI=1/C25H26O3S/c1-28-23(26)17-22(20-13-7-3-8-14-20)25(24(27)21-15-9-4-10-16-21)29-18-19-11-5-2-6-12-19/h2-16,22,24-25,27H,17-18H2,1H3/t22-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.546 g/mol  logS: -5.9097  SlogP: 5.7308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122381  Sterimol/B1: 2.8667  Sterimol/B2: 4.27853  Sterimol/B3: 5.08627
  Sterimol/B4: 7.34869  Sterimol/L: 16.4928 
 
 Surface and Volume Properties
  Accessible surface: 668.686  Positive charged surface: 416.052  Negative charged surface: 252.634  Volume: 403
  Hydrophobic surface: 597.741  Hydrophilic surface: 70.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.