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ASINEX-ZINC04944994

 MMsINC code: MMs00409914
Type: Neutral
Formula: C11H12O6S
SMILES:   S(=O)(=O)(CCC(O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C11H12O6S/c12-11(13)3-6-18(14,15)8-1-2-9-10(7-8)17-5-4-16-9/h1-2,7H,3-6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=34.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.277 g/mol  logS: -1.65293  SlogP: 0.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702618  Sterimol/B1: 2.31625  Sterimol/B2: 3.24684  Sterimol/B3: 4.40084
  Sterimol/B4: 5.53936  Sterimol/L: 15.1803 
 
 Surface and Volume Properties
  Accessible surface: 457.837  Positive charged surface: 279.48  Negative charged surface: 178.357  Volume: 219.75
  Hydrophobic surface: 280.716  Hydrophilic surface: 177.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00409915
ASINEX-ZINC04944994