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ASINEX-ZINC00190722

 MMsINC code: MMs00088660
Type: Ionized
Formula: C14H12NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C14H13NO4S/c1-10-6-8-11(9-7-10)20(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -3.75049  SlogP: 1.15932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350429  Sterimol/B1: 3.26919  Sterimol/B2: 4.1221  Sterimol/B3: 5.21227
  Sterimol/B4: 6.96507  Sterimol/L: 11.6803 
 
 Surface and Volume Properties
  Accessible surface: 468.229  Positive charged surface: 217.752  Negative charged surface: 250.477  Volume: 254.625
  Hydrophobic surface: 329.69  Hydrophilic surface: 138.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00088659
ASINEX-ZINC00190722