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CHEMBLOCK-ZINC04776570

 MMsINC code: MMs00579124
Type: Ionized
Formula: C19H18N3O6S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)NCC(=O)[O-])c1ccc(N2CCCC2=O)cc1
InChI:   InChI=1/C19H19N3O6S/c23-17-2-1-11-22(17)15-7-9-16(10-8-15)29(27,28)21-14-5-3-13(4-6-14)19(26)20-12-18(24)25/h3-10,21H,1-2,11-12H2,(H,20,26)(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.434 g/mol  logS: -3.77777  SlogP: 0.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896231  Sterimol/B1: 2.45646  Sterimol/B2: 5.88504  Sterimol/B3: 6.03297
  Sterimol/B4: 6.76925  Sterimol/L: 16.4873 
 
 Surface and Volume Properties
  Accessible surface: 652.597  Positive charged surface: 353.792  Negative charged surface: 298.806  Volume: 359.75
  Hydrophobic surface: 391.302  Hydrophilic surface: 261.295
 
 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:


MMs00579123
CHEMBLOCK-ZINC04776570