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APOLLO-ZINC01687253

 MMsINC code: MMs00049803
Type: Neutral
Formula: C10H8O4S
SMILES:   S(O)(=O)(=O)c1cc2c(cc(O)cc2)cc1
InChI:   InChI=1/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.236 g/mol  logS: -2.95088  SlogP: 1.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025926  Sterimol/B1: 2.52116  Sterimol/B2: 2.73018  Sterimol/B3: 2.86553
  Sterimol/B4: 5.91228  Sterimol/L: 12.5831 
 
 Surface and Volume Properties
  Accessible surface: 391.123  Positive charged surface: 172.621  Negative charged surface: 207.431  Volume: 181
  Hydrophobic surface: 218.194  Hydrophilic surface: 172.929
 
 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


MMs00049804
APOLLO-ZINC01687253