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ASINEX-ZINC00408017

 MMsINC code: MMs00128332
Type: Ionized
Formula: C13H7N2O2S-
SMILES:   s1c2c(nc1-c1ncccc1C(=O)[O-])cccc2
InChI:   InChI=1/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.69616  SlogP: 1.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675848  Sterimol/B1: 2.63547  Sterimol/B2: 4.28564  Sterimol/B3: 4.31876
  Sterimol/B4: 4.59985  Sterimol/L: 13.9665 
 
 Surface and Volume Properties
  Accessible surface: 440.647  Positive charged surface: 207.668  Negative charged surface: 232.979  Volume: 223.375
  Hydrophobic surface: 329.324  Hydrophilic surface: 111.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00128331
ASINEX-ZINC00408017