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CHEMDIV-ZINC01926193

 MMsINC code: MMs00869532
Type: Ionized
Formula: C20H15N2O5S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)CC
InChI:   InChI=1/C20H16N2O5S/c1-2-22-16-10-11-17(13-7-5-8-14(18(13)16)19(22)23)28(26,27)21-15-9-4-3-6-12(15)20(24)25/h3-11,21H,2H2,1H3,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -5.70016  SlogP: 1.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232405  Sterimol/B1: 2.40671  Sterimol/B2: 4.52886  Sterimol/B3: 5.44388
  Sterimol/B4: 8.85519  Sterimol/L: 12.7658 
 
 Surface and Volume Properties
  Accessible surface: 565.521  Positive charged surface: 281.008  Negative charged surface: 278.929  Volume: 341.375
  Hydrophobic surface: 375.045  Hydrophilic surface: 190.476
 
 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:


MMs00869531
CHEMDIV-ZINC01926193