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PUBCHEM-ZINC04831396

 MMsINC code: MMs03177152
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)=177.44 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: 0.118899  Sterimol/B1: 2.30509  Sterimol/B2: 3.20281  Sterimol/B3: 4.64283
  Sterimol/B4: 8.75697  Sterimol/L: 17.1491 
 
 Surface and Volume Properties
  Accessible surface: 610.086  Positive charged surface: 358.218  Negative charged surface: 251.869  Volume: 345.25
  Hydrophobic surface: 412.106  Hydrophilic surface: 197.98
 
 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.