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PUBCHEM-ZINC01135092

 MMsINC code: MMs02776831
Type: Neutral
Formula: C20H26O6S
SMILES:   S(C)c1ccc(cc1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C
InChI:   InChI=1/C20H26O6S/c1-5-25-18(22)16-14(21)11-20(3,24)17(19(23)26-6-2)15(16)12-7-9-13(27-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16+,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.488 g/mol  logS: -3.78637  SlogP: 2.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129878  Sterimol/B1: 3.69238  Sterimol/B2: 4.2474  Sterimol/B3: 4.38123
  Sterimol/B4: 9.95544  Sterimol/L: 16.8952 
 
 Surface and Volume Properties
  Accessible surface: 653.07  Positive charged surface: 425.333  Negative charged surface: 227.737  Volume: 367.25
  Hydrophobic surface: 458.14  Hydrophilic surface: 194.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.