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PUBCHEM-ZINC04831397

 MMsINC code: MMs03177153
Type: Neutral
Formula: C18H22O5S2
SMILES:   S(C(Sc1ccccc1)C(O)C(O)C(O)C(O)CO)c1ccccc1
InChI:   InChI=1/C18H22O5S2/c19-11-14(20)15(21)16(22)17(23)18(24-12-7-3-1-4-8-12)25-13-9-5-2-6-10-13/h1-10,14-23H,11H2/t14-,15-,16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.501 g/mol  logS: -4.09005  SlogP: 1.333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815196  Sterimol/B1: 2.44473  Sterimol/B2: 2.82333  Sterimol/B3: 4.5008
  Sterimol/B4: 11.162  Sterimol/L: 16.1249 
 
 Surface and Volume Properties
  Accessible surface: 610.236  Positive charged surface: 347.479  Negative charged surface: 262.758  Volume: 346.625
  Hydrophobic surface: 411.247  Hydrophilic surface: 198.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.