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NCID-ZINC01685954

 MMsINC code: MMs02319027
Type: Neutral
Formula: C13H18O8S
SMILES:   S(OC1C(O)C(O)C(O)C(O)C1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H18O8S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5,8-18H,1H3/t8-,9-,10-,11+,12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.345 g/mol  logS: -1.39019  SlogP: -2.11298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122792  Sterimol/B1: 3.04513  Sterimol/B2: 3.53398  Sterimol/B3: 4.84728
  Sterimol/B4: 5.26722  Sterimol/L: 14.701 
 
 Surface and Volume Properties
  Accessible surface: 500.65  Positive charged surface: 323.105  Negative charged surface: 177.546  Volume: 272.375
  Hydrophobic surface: 268.756  Hydrophilic surface: 231.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.