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CHEMBLOCK-ZINC01926330

 MMsINC code: MMs00529063
Type: Ionized
Formula: C19H13N2O5S-
SMILES:   S(=O)(=O)(N(C)c1ccccc1C(=O)[O-])c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C19H14N2O5S/c1-21(15-8-3-2-5-11(15)19(23)24)27(25,26)16-10-9-14-17-12(16)6-4-7-13(17)18(22)20-14/h2-10H,1H3,(H,20,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -5.55452  SlogP: 1.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125796  Sterimol/B1: 2.45809  Sterimol/B2: 2.57997  Sterimol/B3: 5.33809
  Sterimol/B4: 6.94006  Sterimol/L: 14.6682 
 
 Surface and Volume Properties
  Accessible surface: 546.455  Positive charged surface: 270.968  Negative charged surface: 269.224  Volume: 323.625
  Hydrophobic surface: 337.96  Hydrophilic surface: 208.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00529062
CHEMBLOCK-ZINC01926330