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CHEMDIV-ZINC05234360

 MMsINC code: MMs00995343
Type: Neutral
Formula: C18H11NO5S2
SMILES:   S1c2c3c(cccc3c(S(=O)(=O)Nc3ccccc3C(O)=O)cc2)C1=O
InChI:   InChI=1/C18H11NO5S2/c20-17(21)10-4-1-2-7-13(10)19-26(23,24)15-9-8-14-16-11(15)5-3-6-12(16)18(22)25-14/h1-9,19H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -5.8294  SlogP: 3.5847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161633  Sterimol/B1: 2.37479  Sterimol/B2: 2.71664  Sterimol/B3: 6.04617
  Sterimol/B4: 7.02735  Sterimol/L: 14.6897 
 
 Surface and Volume Properties
  Accessible surface: 545.442  Positive charged surface: 233.92  Negative charged surface: 302.543  Volume: 310.5
  Hydrophobic surface: 294.536  Hydrophilic surface: 250.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00995344
CHEMDIV-ZINC05234360