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NCID-ZINC04758566

MMsINC code: MMs02400821

Type: Neutral
Formula: C16H22O5S
SMILES:   S(Cc1ccccc1)C1C2OC(OCC2OC(OC)C1O)C
InChI:   InChI=1/C16H22O5S/c1-10-19-8-12-14(20-10)15(13(17)16(18-2)21-12)22-9-11-6-4-3-5-7-11/h3-7,10,12-17H,8-9H2,1-2H3/t10-,12-,13+,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.413 g/mol  logS: -3.10469  SlogP: 2.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725792  Sterimol/B1: 2.14139  Sterimol/B2: 3.24068  Sterimol/B3: 3.40586
  Sterimol/B4: 10.732  Sterimol/L: 15.2908 
 
 Surface and Volume Properties
  Accessible surface: 581.568  Positive charged surface: 418.626  Negative charged surface: 162.941  Volume: 305.25
  Hydrophobic surface: 474.618  Hydrophilic surface: 106.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.