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NCID-ZINC04990881

 MMsINC code: MMs02424847
Type: Ionized
Formula: C20H16O6S2-2
SMILES:   S(S\C(=C\c1ccc(OC)cc1)\C(=O)[O-])\C(=C/c1ccc(OC)cc1)\C(=O)[O
-]
InChI:   InChI=1/C20H18O6S2/c1-25-15-7-3-13(4-8-15)11-17(19(21)22)27-28-18(20(23)24)12-14-5-9-16(26-2)10-6-14/h3-12H,1-2H3,(H,21,22)(H,23,24)/p-2/b17-11-,18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -6.9781  SlogP: 1.967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.319007  Sterimol/B1: 2.18728  Sterimol/B2: 4.36725  Sterimol/B3: 5.65188
  Sterimol/B4: 9.85639  Sterimol/L: 14.4163 
 
 Surface and Volume Properties
  Accessible surface: 608.13  Positive charged surface: 337.312  Negative charged surface: 270.818  Volume: 368.625
  Hydrophobic surface: 434.71  Hydrophilic surface: 173.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02424846
NCID-ZINC04990881