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NCID-ZINC01696001

 MMsINC code: MMs02326822
Type: Neutral
Formula: C11H10O4S
SMILES:   S(O)(=O)(=O)Cc1c2c(ccc1O)cccc2
InChI:   InChI=1/C11H10O4S/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-16(13,14)15/h1-6,12H,7H2,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.263 g/mol  logS: -2.89492  SlogP: 1.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915744  Sterimol/B1: 2.90597  Sterimol/B2: 3.23749  Sterimol/B3: 3.26694
  Sterimol/B4: 6.5828  Sterimol/L: 11.2613 
 
 Surface and Volume Properties
  Accessible surface: 404.628  Positive charged surface: 200.427  Negative charged surface: 194.821  Volume: 197.5
  Hydrophobic surface: 254.176  Hydrophilic surface: 150.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02326823
NCID-ZINC01696001