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ACROSORGANICS-ZINC01605332

 MMsINC code: MMs00009838
Type: Neutral
Formula: C10H8O6S2
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(S(O)(=O)=O)ccc2
InChI:   InChI=1/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.3 g/mol  logS: -3.3629  SlogP: 0.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355396  Sterimol/B1: 2.5653  Sterimol/B2: 2.62108  Sterimol/B3: 3.16343
  Sterimol/B4: 7.37697  Sterimol/L: 13.1214 
 
 Surface and Volume Properties
  Accessible surface: 423.251  Positive charged surface: 155.672  Negative charged surface: 256.508  Volume: 208.5
  Hydrophobic surface: 199.534  Hydrophilic surface: 223.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00009839
ACROSORGANICS-ZINC01605332