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PUBCHEM-ZINC05829184

 MMsINC code: MMs03404400
Type: Ionized
Formula: C21H17N2O5S-
SMILES:   S(CC(OCC)=O)c1cc(O)c2c(cccc2)c1N=Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H18N2O5S/c1-2-28-19(25)12-29-18-11-17(24)15-5-3-4-6-16(15)20(18)23-22-14-9-7-13(8-10-14)21(26)27/h3-11,24H,2,12H2,1H3,(H,26,27)/p-1/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -6.78024  SlogP: 3.9795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569128  Sterimol/B1: 2.505  Sterimol/B2: 4.73595  Sterimol/B3: 6.06311
  Sterimol/B4: 8.90243  Sterimol/L: 16.84 
 
 Surface and Volume Properties
  Accessible surface: 684.594  Positive charged surface: 356.389  Negative charged surface: 317.526  Volume: 366.875
  Hydrophobic surface: 466.505  Hydrophilic surface: 218.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03404399
PUBCHEM-ZINC05829184