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OTAVA-ZINC01926385

 MMsINC code: MMs02568295
Type: Ionized
Formula: C20H15N2O5S-
SMILES:   S(=O)(=O)(N(CC)c1ccccc1C(=O)[O-])c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C20H16N2O5S/c1-2-22(16-9-4-3-6-12(16)20(24)25)28(26,27)17-11-10-15-18-13(17)7-5-8-14(18)19(23)21-15/h3-11H,2H2,1H3,(H,21,23)(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -5.88173  SlogP: 1.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187334  Sterimol/B1: 2.81229  Sterimol/B2: 3.08864  Sterimol/B3: 5.5659
  Sterimol/B4: 7.50936  Sterimol/L: 13.8605 
 
 Surface and Volume Properties
  Accessible surface: 548.726  Positive charged surface: 284.897  Negative charged surface: 258.701  Volume: 341.25
  Hydrophobic surface: 330.717  Hydrophilic surface: 218.009
 
 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:


MMs02568294
OTAVA-ZINC01926385