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IBS-ZINC03213167

 MMsINC code: MMs01870709
Type: Ionized
Formula: C12H8NO5S2-
SMILES:   S1\C(=C\c2cc(O)c(O)cc2)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/p-1/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.33 g/mol  logS: -3.77034  SlogP: 0.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114081  Sterimol/B1: 2.35978  Sterimol/B2: 4.47028  Sterimol/B3: 4.70864
  Sterimol/B4: 5.27913  Sterimol/L: 14.124 
 
 Surface and Volume Properties
  Accessible surface: 484.364  Positive charged surface: 209.343  Negative charged surface: 275.021  Volume: 246.5
  Hydrophobic surface: 181.086  Hydrophilic surface: 303.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs01870708
IBS-ZINC03213167