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ASINEX-ZINC03159794

 MMsINC code: MMs00287379
Type: Ionized
Formula: C11H8NO3S2-
SMILES:   s1cccc1-c1csc(NC(=O)C)c1C(=O)[O-]
InChI:   InChI=1/C11H9NO3S2/c1-6(13)12-10-9(11(14)15)7(5-17-10)8-3-2-4-16-8/h2-5H,1H3,(H,12,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -3.83812  SlogP: 1.7985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321  Sterimol/B1: 3.01119  Sterimol/B2: 3.37616  Sterimol/B3: 3.64608
  Sterimol/B4: 4.78871  Sterimol/L: 14.645 
 
 Surface and Volume Properties
  Accessible surface: 438.457  Positive charged surface: 182.765  Negative charged surface: 255.692  Volume: 220.375
  Hydrophobic surface: 324.614  Hydrophilic surface: 113.843
 
 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:


MMs00287378
ASINEX-ZINC03159794