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NCID-ZINC01648145

 MMsINC code: MMs02288419
Type: Neutral
Formula: C10H8O7S2
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(S(O)(=O)=O)ccc2O
InChI:   InChI=1/C10H8O7S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.299 g/mol  logS: -3.00095  SlogP: -0.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355224  Sterimol/B1: 2.56516  Sterimol/B2: 2.90879  Sterimol/B3: 3.25308
  Sterimol/B4: 7.42968  Sterimol/L: 13.2175 
 
 Surface and Volume Properties
  Accessible surface: 426.813  Positive charged surface: 170.561  Negative charged surface: 245.392  Volume: 214
  Hydrophobic surface: 184.117  Hydrophilic surface: 242.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs02288420
NCID-ZINC01648145