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OAKWOOD-ZINC04244918

 MMsINC code: MMs02549597
Type: Ionized
Formula: C12H10NO2S-
SMILES:   s1cccc1C(Nc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C12H11NO2S/c14-12(15)11(10-7-4-8-16-10)13-9-5-2-1-3-6-9/h1-8,11,13H,(H,14,15)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -3.0122  SlogP: 1.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074146  Sterimol/B1: 2.44422  Sterimol/B2: 3.7817  Sterimol/B3: 4.65848
  Sterimol/B4: 4.92617  Sterimol/L: 13.6372 
 
 Surface and Volume Properties
  Accessible surface: 436.897  Positive charged surface: 188.095  Negative charged surface: 248.802  Volume: 215.625
  Hydrophobic surface: 355.092  Hydrophilic surface: 81.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02549596
OAKWOOD-ZINC04244918