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CHEMBLOCK-ZINC00266614

 MMsINC code: MMs00503559
Type: Ionized
Formula: C18H14NO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H15NO4S/c20-18(21)17(14-7-2-1-3-8-14)19-24(22,23)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17,19H,(H,20,21)/p-1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -5.12493  SlogP: 1.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815239  Sterimol/B1: 3.50428  Sterimol/B2: 3.77206  Sterimol/B3: 4.68409
  Sterimol/B4: 5.9099  Sterimol/L: 16.3181 
 
 Surface and Volume Properties
  Accessible surface: 552.483  Positive charged surface: 241.336  Negative charged surface: 303.01  Volume: 303.875
  Hydrophobic surface: 420.522  Hydrophilic surface: 131.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00503558
CHEMBLOCK-ZINC00266614