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PUBCHEM-ZINC06092506

 MMsINC code: MMs03538620
Type: Neutral
Formula: C9H10O6S
SMILES:   S(Oc1cc(ccc1)CCC(O)=O)(O)(=O)=O
InChI:   InChI=1/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.239 g/mol  logS: -1.48052  SlogP: 0.31967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926737  Sterimol/B1: 2.39951  Sterimol/B2: 2.59252  Sterimol/B3: 3.53034
  Sterimol/B4: 6.61801  Sterimol/L: 12.7449 
 
 Surface and Volume Properties
  Accessible surface: 421.8  Positive charged surface: 211.902  Negative charged surface: 209.898  Volume: 194.625
  Hydrophobic surface: 191.01  Hydrophilic surface: 230.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03538621
PUBCHEM-ZINC06092506