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CHEMBRIDGE-ZINC01767116

 MMsINC code: MMs00695742
Type: Ionized
Formula: C22H19N2O7S2-
SMILES:   S1\C(=C\c2cc(OC)c(OC)c(OC)c2)\C(=O)N(CC(=O)Nc2cc(ccc2)C(=O)[
O-])C1=S
InChI:   InChI=1/C22H20N2O7S2/c1-29-15-7-12(8-16(30-2)19(15)31-3)9-17-20(26)24(22(32)33-17)11-18(25)23-14-6-4-5-13(10-14)21(27)28/h4-10H,11H2,1-3H3,(H,23,25)(H,27,28)/p-1/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.533 g/mol  logS: -6.61537  SlogP: 1.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058437  Sterimol/B1: 2.6703  Sterimol/B2: 5.31205  Sterimol/B3: 5.36145
  Sterimol/B4: 6.86266  Sterimol/L: 18.8603 
 
 Surface and Volume Properties
  Accessible surface: 748.409  Positive charged surface: 443.049  Negative charged surface: 305.36  Volume: 423.875
  Hydrophobic surface: 474.947  Hydrophilic surface: 273.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00695741
CHEMBRIDGE-ZINC01767116