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ACROSORGANICS-ZINC01669721

 MMsINC code: MMs00010491
Type: Ionized
Formula: C10H7O4S-
SMILES:   S(=O)(=O)([O-])c1ccc2c(cccc2)c1O
InChI:   InChI=1/C10H8O4S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6,11H,(H,12,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -3.0224  SlogP: 1.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216311  Sterimol/B1: 3.04936  Sterimol/B2: 3.0498  Sterimol/B3: 4.20941
  Sterimol/B4: 4.22393  Sterimol/L: 11.6205 
 
 Surface and Volume Properties
  Accessible surface: 372.377  Positive charged surface: 139.671  Negative charged surface: 222.757  Volume: 178.5
  Hydrophobic surface: 240.457  Hydrophilic surface: 131.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs00010490
ACROSORGANICS-ZINC01669721