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ASINEX-ZINC00246719

 MMsINC code: MMs00098628
Type: Ionized
Formula: C14H9N2O2S2-
SMILES:   s1cccc1-c1nc(sc1)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C14H10N2O2S2/c17-13(18)9-3-5-10(6-4-9)15-14-16-11(8-20-14)12-2-1-7-19-12/h1-8H,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -4.72415  SlogP: 2.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115694  Sterimol/B1: 2.19306  Sterimol/B2: 2.84391  Sterimol/B3: 3.27808
  Sterimol/B4: 5.2137  Sterimol/L: 17.9219 
 
 Surface and Volume Properties
  Accessible surface: 508.651  Positive charged surface: 209.952  Negative charged surface: 298.699  Volume: 260
  Hydrophobic surface: 373.719  Hydrophilic surface: 134.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00098627
ASINEX-ZINC00246719