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NCID-ZINC03875972

 MMsINC code: MMs02381825
Type: Ionized
Formula: C14H7O7S-
SMILES:   S(=O)(=O)([O-])c1cc(O)c2c(c1O)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.269 g/mol  logS: -3.28269  SlogP: 0.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102769  Sterimol/B1: 3.04947  Sterimol/B2: 3.05058  Sterimol/B3: 4.598
  Sterimol/B4: 4.68996  Sterimol/L: 14.0429 
 
 Surface and Volume Properties
  Accessible surface: 446.763  Positive charged surface: 187.754  Negative charged surface: 259.01  Volume: 239.375
  Hydrophobic surface: 220.773  Hydrophilic surface: 225.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02381824
NCID-ZINC03875972