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NCID-ZINC00404092

 MMsINC code: MMs02216666
Type: Neutral
Formula: C10H12O6S
SMILES:   s1c(C(OCC)=O)c(O)c(O)c1C(OCC)=O
InChI:   InChI=1/C10H12O6S/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h11-12H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.266 g/mol  logS: -2.03845  SlogP: 1.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179045  Sterimol/B1: 1.99609  Sterimol/B2: 2.39944  Sterimol/B3: 2.48517
  Sterimol/B4: 7.39043  Sterimol/L: 14.9309 
 
 Surface and Volume Properties
  Accessible surface: 485.648  Positive charged surface: 310.599  Negative charged surface: 175.049  Volume: 219.125
  Hydrophobic surface: 282.549  Hydrophilic surface: 203.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.