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CHEMBLOCK-ZINC04653727

 MMsINC code: MMs00567989
Type: Neutral
Formula: C10H12O8S
SMILES:   s1c(C(O)=O)c(OCCO)c(OCCO)c1C(O)=O
InChI:   InChI=1/C10H12O8S/c11-1-3-17-5-6(18-4-2-12)8(10(15)16)19-7(5)9(13)14/h11-12H,1-4H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=51.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.264 g/mol  logS: -0.97895  SlogP: -0.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095498  Sterimol/B1: 2.61235  Sterimol/B2: 3.14958  Sterimol/B3: 3.53302
  Sterimol/B4: 7.61773  Sterimol/L: 10.6071 
 
 Surface and Volume Properties
  Accessible surface: 474.74  Positive charged surface: 329.083  Negative charged surface: 145.657  Volume: 232.875
  Hydrophobic surface: 216.162  Hydrophilic surface: 258.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs00567990
CHEMBLOCK-ZINC04653727