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ASINEX-ZINC00122847

 MMsINC code: MMs00078633
Type: Ionized
Formula: C11H8NO2S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C11H9NO2S/c1-7-9(11(13)14)15-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -3.63633  SlogP: 1.48202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693804  Sterimol/B1: 2.37672  Sterimol/B2: 2.37794  Sterimol/B3: 2.4684
  Sterimol/B4: 6.21708  Sterimol/L: 13.3377 
 
 Surface and Volume Properties
  Accessible surface: 405.712  Positive charged surface: 192.01  Negative charged surface: 213.702  Volume: 196.875
  Hydrophobic surface: 307.874  Hydrophilic surface: 97.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00078632
ASINEX-ZINC00122847